methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate

C18H14ClFN2O3 — CID 53063007

IUPACmethyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(F)cc2)c2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C18H14ClFN2O3/c1-25-18(24)14-16(21-9-10-5-7-11(20)8-6-10)12-3-2-4-13(19)15(12)22-17(14)23/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyFCLQSDFEAZMTPO-UHFFFAOYSA-N
MW360.77 g/mol
LogP3.72
Rot. Bonds4

About methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate

methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 53063007) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate
PubChem CID53063007
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Namemethyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(F)cc2)c2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C18H14ClFN2O3/c1-25-18(24)14-16(21-9-10-5-7-11(20)8-6-10)12-3-2-4-13(19)15(12)22-17(14)23/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyFCLQSDFEAZMTPO-UHFFFAOYSA-N
XLogP3.72
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate (CID 53063007) is methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(NCc2ccc(F)cc2)c2cccc(Cl)c2[nH]c1=O.
What is the InChIKey of methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is FCLQSDFEAZMTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-25-18(24)14-16(21-9-10-5-7-11(20)8-6-10)12-3-2-4-13(19)15(12)22-17(14)23/h2-8H,9H2,1H3,(H2,21,22,23).
What are the key properties of methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate?
methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 360.77 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-4-[(4-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 53063007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).