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ZINC00879893,ASN 03367073, 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-q

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摘 要:ZINC00879893,ASN 03367073, 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-,(pyridin-3-ylmethyl)thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=S)NC4=CC=C(C=C4)F,InChI: InChI=1/C24H21FN4O2S/c1-31-21-8-9-22-
[Synonyms]
ZINC00879893
ASN 03367073

[Structure]
ZINC00879893,ASN 03367073, 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-q

[ Properties Computed from Structure]
Molecular Weight448.512543 [g/mol]
Molecular FormulaC24H21FN4O2S
XLogP2.7
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass448.136925
MonoIsotopic Mass448.136925
Topological Polar Surface Area66.5
Heavy Atom Count32
Formal Charge0
Complexity698
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: 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-
(pyridin-3-ylmethyl)thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=S)NC4=CC=C(C=C4)F
InChI: InChI=1/C24H21FN4O2S/c1-31-21-8-9-22-17(12-21)11-18(23(30)28-22)15-29
(14-16-3-2-10-26-13-16)24(32)27-20-6-4-19(25)5-7-20/h2-13H,14-15H2,1H3,
(H,27,32)(H,28,30)/f/h27-28H

 
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