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

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摘 要: [2-[(3-chloro-4-fluorophenyl)amino]-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)NC4=CC(=C(C=C4)F)Cl)C(=O)N2C1,InChI: InChI=1/C20H15ClFN3O4/c21-14-9-12(4-6-15(14)22)23-18
[Synonyms]

[Structure]
 [2-[(3-chloro-4-fluorophenyl)amino]-2-oxoethyl],9-oxo-2,3-dihydro-1H-

[ Properties Computed from Structure]
Molecular Weight415.802203 [g/mol]
Molecular FormulaC20H15ClFN3O4
XLogP2.5
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count6
Exact Mass415.073512
MonoIsotopic Mass415.073512
Topological Polar Surface Area88.1
Heavy Atom Count29
Formal Charge0
Complexity718
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-[(3-chloro-4-fluorophenyl)amino]-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)NC4=CC(=C(C=C4)F)Cl)C(=O)N2C1
InChI: InChI=1/C20H15ClFN3O4/c21-14-9-12(4-6-15(14)22)23-18(26)10-29-20(28)11-
3-5-13-16(8-11)24-17-2-1-7-25(17)19(13)27/h3-6,8-9H,1-2,7,10H2,(H,23,
26)/f/h23H

 
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