methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C25H18ClFN2O4 — CID 71208333

IUPACmethyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H18ClFN2O4/c1-33-25(32)22-20(14-28-24(31)15-7-10-17(27)11-8-15)23(30)19-12-9-16(26)13-21(19)29(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,28,31)
InChIKeySECOQWXIUDXWBA-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.50
Rot. Bonds5

About methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208333) has the molecular formula C25H18ClFN2O4 and a molecular weight of 464.88 g/mol. Its IUPAC name is methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208333
Molecular FormulaC25H18ClFN2O4
Molecular Weight464.88 g/mol
Exact Mass464.09
IUPAC Namemethyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H18ClFN2O4/c1-33-25(32)22-20(14-28-24(31)15-7-10-17(27)11-8-15)23(30)19-12-9-16(26)13-21(19)29(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,28,31)
InChIKeySECOQWXIUDXWBA-UHFFFAOYSA-N
XLogP4.50
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208333) is methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is SECOQWXIUDXWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O4/c1-33-25(32)22-20(14-28-24(31)15-7-10-17(27)11-8-15)23(30)19-12-9-16(26)13-21(19)29(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,28,31).
What are the key properties of methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 464.88 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[(4-fluorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).