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ZINC03419914 [2-(4-fluorophenyl)-2-oxoethyl],9-oxo-2,3-dihydro-1H-pyrr

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摘 要:ZINC03419914 [2-(4-fluorophenyl)-2-oxoethyl],9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate,Canonical SMILES: C1CC2=NC3=C(C=CC(=C3)C(=O)OCC(=O)C4=CC=C(C=C4)F)C(=O)N2C1,InChI: InChI=1/C20H15FN2O4/c21-14-6-3-12(4-7-14)17(24)11-27-20(26)13
[Synonyms]
ZINC03419914
[Structure]
ZINC03419914 [2-(4-fluorophenyl)-2-oxoethyl],9-oxo-2,3-dihydro-1H-pyrr

[ Properties Computed from Structure]
Molecular Weight366.342503 [g/mol]
Molecular FormulaC20H15FN2O4
XLogP2.5
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count6
Exact Mass366.101585
MonoIsotopic Mass366.101585
Topological Polar Surface Area76
Heavy Atom Count27
Formal Charge0
Complexity656
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-(4-fluorophenyl)-2-oxoethyl]
9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
Canonical SMILES: C1CC2=NC3=C(C=CC(=C3)C(=O)OCC(=O)C4=CC=C(C=C4)F)C(=O)N2C1
InChI: InChI=1/C20H15FN2O4/c21-14-6-3-12(4-7-14)17(24)11-27-20(26)13-5-8-15-16
(10-13)22-18-2-1-9-23(18)19(15)25/h3-8,10H,1-2,9,11H2

 
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