N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide

C26H17ClFN3O2 — CID 59740729

IUPACN-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide
SMILESO=C(c1ccc2ncccc2c1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C26H17ClFN3O2/c27-19-5-1-6-20(14-19)31(26(33)17-9-10-23-16(12-17)4-3-11-29-23)15-18-13-24(32)30-25-21(18)7-2-8-22(25)28/h1-14H,15H2,(H,30,32)
InChIKeyOZGGSMHGZXENQC-UHFFFAOYSA-N
MW457.89 g/mol
LogP5.72
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide

N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide (PubChem CID 59740729) has the molecular formula C26H17ClFN3O2 and a molecular weight of 457.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide
PubChem CID59740729
Molecular FormulaC26H17ClFN3O2
Molecular Weight457.89 g/mol
Exact Mass457.10
IUPAC NameN-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide
SMILESO=C(c1ccc2ncccc2c1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C26H17ClFN3O2/c27-19-5-1-6-20(14-19)31(26(33)17-9-10-23-16(12-17)4-3-11-29-23)15-18-13-24(32)30-25-21(18)7-2-8-22(25)28/h1-14H,15H2,(H,30,32)
InChIKeyOZGGSMHGZXENQC-UHFFFAOYSA-N
XLogP5.72
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide (CID 59740729) is N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide is O=C(c1ccc2ncccc2c1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide?
The InChIKey is OZGGSMHGZXENQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN3O2/c27-19-5-1-6-20(14-19)31(26(33)17-9-10-23-16(12-17)4-3-11-29-23)15-18-13-24(32)30-25-21(18)7-2-8-22(25)28/h1-14H,15H2,(H,30,32).
What are the key properties of N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide?
N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide has a molecular weight of 457.89 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]quinoline-6-carboxamide is sourced from PubChem (CID 59740729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).