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ZINC02941206,,, :Molecular Weight552.54099 [g/mol]Molecular FormulaC

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摘 要:ZINC02941206,,, :Molecular Weight552.54099 [g/mol]Molecular FormulaC30H27F3N2O5XLogP4H-Bond Donor1H-Bond Acceptor9Rotatable Bond Count5Tautomer Count8Exact Mass552.187207MonoIsotopic Mass552.187207Topological Polar Surface Area77.1Heavy Atom Count4
[Synonyms]
ZINC02941206


Properties Computed from Structure:Molecular Weight552.54099 [g/mol]Molecular FormulaC30H27F3N2O5XLogP4H-Bond Donor1H-Bond Acceptor9Rotatable Bond Count5Tautomer Count8Exact Mass552.187207MonoIsotopic Mass552.187207Topological Polar Surface Area77.1Heavy Atom Count40Formal Charge0Complexity950Isotope Atom Count0Defined Atom StereoCenter Count3Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (6S,6aS,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5-(2,2,
2-trifluoroacetyl)-6a,8,9,11-tetrahydro-6H-benzo[c][1,
5]benzodiazepin-7-one
Canonical SMILES: COC1=CC=C(C=C1)C2CC(=O)C3C(N(C4=CC=CC=C4NC3=C2)C(=O)C(F)(F)F)C5=CC(=C(C=
C5)OC)OC
Isomeric SMILES: COC1=CC=C(C=C1)[C@H]2CC(=O)[C@H]3[C@H](N(C4=CC=CC=C4NC3=C2)C(=O)C(F)(F)
F)C5=CC(=C(C=C5)OC)OC
InChI: InChI=1/C30H27F3N2O5/c1-38-20-11-8-17(9-12-20)19-14-22-27(24(36)15-19)28
(18-10-13-25(39-2)26(16-18)40-3)35(29(37)30(31,
32)33)23-7-5-4-6-21(23)34-22/h4-14,16,19,27-28,34H,15H2,1-3H3/t19-,27+,
28-/m1/s1


Compound Info:CID: 2265415  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 4 Links
Same, Any Tautomers: 5 Links

Similar Compounds: 164 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 33032894 - External ID: 1693587
   ZINC ( 1 )
SID: 2674931 - External ID: ZINC02941206

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2674931 - External ID: ZINC02941206

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2265415Molecular Weight552.54099 [g/mol]Molecular FormulaC30H27F3N2O5XLogP4H-Bond Donor1H-Bond Acceptor9  Links
Chemical Structure Search

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[Structure]
ZINC02941206,,,   :Molecular Weight552.54099 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight552.54099 [g/mol]
Molecular FormulaC30H27F3N2O5
XLogP4
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count5
Tautomer Count8
Exact Mass552.187207
MonoIsotopic Mass552.187207
Topological Polar Surface Area77.1
Heavy Atom Count40
Formal Charge0
Complexity950
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (6S,6aS,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5-(2,2,
2-trifluoroacetyl)-6a,8,9,11-tetrahydro-6H-benzo[c][1,
5]benzodiazepin-7-one
Canonical SMILES: COC1=CC=C(C=C1)C2CC(=O)C3C(N(C4=CC=CC=C4NC3=C2)C(=O)C(F)(F)F)C5=CC(=C(C=
C5)OC)OC
Isomeric SMILES: COC1=CC=C(C=C1)[C@H]2CC(=O)[C@H]3[C@H](N(C4=CC=CC=C4NC3=C2)C(=O)C(F)(F)
F)C5=CC(=C(C=C5)OC)OC
InChI: InChI=1/C30H27F3N2O5/c1-38-20-11-8-17(9-12-20)19-14-22-27(24(36)15-19)28
(18-10-13-25(39-2)26(16-18)40-3)35(29(37)30(31,
32)33)23-7-5-4-6-21(23)34-22/h4-14,16,19,27-28,34H,15H2,1-3H3/t19-,27+,
28-/m1/s1

 
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