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ZINC00930354,ASN 04425251, 1-[(4-fluorophenyl)methyl]-6,7-dimethyl-5-p

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摘 要:ZINC00930354,ASN 04425251, 1-[(4-fluorophenyl)methyl]-6,7-dimethyl-5-phenyl-3H-thieno[3,2-f][1,,4]diazepin-2-one,Canonical SMILES: CC1=C(SC2=C1C(=NCC(=O)N2CC3=CC=C(C=C3)F)C4=CC=CC=C4)C,InChI: InChI=1/C22H19FN2OS/c1-14-15(2)27-22-20(14)21(17-6-4-3-5-7
[Synonyms]
ZINC00930354
ASN 04425251

[Structure]
ZINC00930354,ASN 04425251, 1-[(4-fluorophenyl)methyl]-6,7-dimethyl-5-p

[ Properties Computed from Structure]
Molecular Weight378.462463 [g/mol]
Molecular FormulaC22H19FN2OS
XLogP3.5
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass378.120212
MonoIsotopic Mass378.120212
Topological Polar Surface Area32.7
Heavy Atom Count27
Formal Charge0
Complexity569
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: 1-[(4-fluorophenyl)methyl]-6,7-dimethyl-5-phenyl-3H-thieno[3,2-f][1,
4]diazepin-2-one
Canonical SMILES: CC1=C(SC2=C1C(=NCC(=O)N2CC3=CC=C(C=C3)F)C4=CC=CC=C4)C
InChI: InChI=1/C22H19FN2OS/c1-14-15(2)27-22-20(14)21(17-6-4-3-5-7-17)24-12-19
(26)25(22)13-16-8-10-18(23)11-9-16/h3-11H,12-13H2,1-2H3

 
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