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ZINC00898836 N-[(2S,4R)-1-acetyl-2-methyl-3,,4-dihydro-2H-quinolin-4-y

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摘 要:ZINC00898836 N-[(2S,4R)-1-acetyl-2-methyl-3,,4-dihydro-2H-quinolin-4-yl]-N-(4-fluorophenyl)benzamide,Canonical SMILES: CC1CC(C2=CC=CC=C2N1C(=O)C)N(C3=CC=C(C=C3)F)C(=O)C4=CC=CC=C4,Isomeric SMILES: C[C@H]1C[C@H](C2=CC=CC=C2N1C(=O)C)N(C3=CC=C(C=C3)F)C(=
[Synonyms]
ZINC00898836
[Structure]
ZINC00898836 N-[(2S,4R)-1-acetyl-2-methyl-3,,4-dihydro-2H-quinolin-4-y

[ Properties Computed from Structure]
Molecular Weight402.460723 [g/mol]
Molecular FormulaC25H23FN2O2
XLogP5.1
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass402.174356
MonoIsotopic Mass402.174356
Topological Polar Surface Area40.6
Heavy Atom Count30
Formal Charge0
Complexity612
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(2S,4R)-1-acetyl-2-methyl-3,
4-dihydro-2H-quinolin-4-yl]-N-(4-fluorophenyl)benzamide
Canonical SMILES: CC1CC(C2=CC=CC=C2N1C(=O)C)N(C3=CC=C(C=C3)F)C(=O)C4=CC=CC=C4
Isomeric SMILES: C[C@H]1C[C@H](C2=CC=CC=C2N1C(=O)C)N(C3=CC=C(C=C3)F)C(=O)C4=CC=CC=C4
InChI: InChI=1/C25H23FN2O2/c1-17-16-24(22-10-6-7-11-23(22)27(17)18(2)29)28(21-
14-12-20(26)13-15-21)25(30)19-8-4-3-5-9-19/h3-15,17,24H,16H2,1-2H3/t17-,
24+/m0/s1

 
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