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CBMicro_041920,Oprea1_358253,Oprea1_840503,BAS 01849512,BIM-0041846.P0

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摘 要:CBMicro_041920,Oprea1_358253,Oprea1_840503,BAS 01849512,BIM-0041846.P001,A2277/0095929, 6-(4-diethylaminophenyl)-9-furan-2-yl-5-propanoyl-8,9,10,,11-tetrahydro-6H-benzo[c][1,5]benzodiazepin-7-one,Canonical SMILES: CCC(=O)N1C(C2=C(CC(CC2=O)C3=CC=CO3)N
[Synonyms]
CBMicro_041920
Oprea1_358253
Oprea1_840503
BAS 01849512
BIM-0041846.P001
A2277/0095929

[Structure]
CBMicro_041920,Oprea1_358253,Oprea1_840503,BAS 01849512,BIM-0041846.P0

[ Properties Computed from Structure]
Molecular Weight483.60132 [g/mol]
Molecular FormulaC30H33N3O3
XLogP3.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count8
Exact Mass483.252192
MonoIsotopic Mass483.252192
Topological Polar Surface Area65.8
Heavy Atom Count36
Formal Charge0
Complexity829
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-(4-diethylaminophenyl)-9-furan-2-yl-5-propanoyl-8,9,10,
11-tetrahydro-6H-benzo[c][1,5]benzodiazepin-7-one
Canonical SMILES: CCC(=O)N1C(C2=C(CC(CC2=O)C3=CC=CO3)NC4=CC=CC=C41)C5=CC=C(C=C5)N(CC)CC
InChI: InChI=1/C30H33N3O3/c1-4-28(35)33-25-11-8-7-10-23(25)31-24-18-21(27-12-9-
17-36-27)19-26(34)29(24)30(33)20-13-15-22(16-14-20)32(5-2)6-3/h7-17,21,
30-31H,4-6,18-19H2,1-3H3

 
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