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Oprea1_643923,Oprea1_825962,ZINC00919456,ASN 04196834, 2-fluoro-N-[(7-

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摘 要:Oprea1_643923,Oprea1_825962,ZINC00919456,ASN 04196834, 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide,Canonical SMILES: C1COC2=C(O1)C=C3C=C(C(=O)NC3=C2)CN(CC4=CN=CC=C4)S(=O)(=O)C5=
[Synonyms]
Oprea1_643923
Oprea1_825962
ZINC00919456
ASN 04196834

[Structure]
Oprea1_643923,Oprea1_825962,ZINC00919456,ASN 04196834, 2-fluoro-N-[(7-

[ Properties Computed from Structure]
Molecular Weight481.496103 [g/mol]
Molecular FormulaC24H20FN3O5S
XLogP2.2
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass481.11077
MonoIsotopic Mass481.11077
Topological Polar Surface Area97.8
Heavy Atom Count34
Formal Charge0
Complexity878
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
Canonical SMILES: C1COC2=C(O1)C=C3C=C(C(=O)NC3=C2)CN(CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5F
InChI: InChI=1/C24H20FN3O5S/c25-19-5-1-2-6-23(19)34(30,
31)28(14-16-4-3-7-26-13-16)15-18-10-17-11-21-22(33-9-8-32-21)12-20(17)
27-24(18)29/h1-7,10-13H,8-9,14-15H2,(H,27,29)/f/h27H

 
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