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

C18H14ClFN2O3 — CID 154316252

IUPAC2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c(F)cc(CO)cc2c1=O
InChIInChI=1S/C18H14ClFN2O3/c19-11-3-1-9(2-4-11)7-14-15(18(21)25)17(24)12-5-10(8-23)6-13(20)16(12)22-14/h1-6,23H,7-8H2,(H2,21,25)(H,22,24)
InChIKeyAEPNEJQZVVCKFT-UHFFFAOYSA-N
MW360.77 g/mol
LogP2.50
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 154316252) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID154316252
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c(F)cc(CO)cc2c1=O
InChIInChI=1S/C18H14ClFN2O3/c19-11-3-1-9(2-4-11)7-14-15(18(21)25)17(24)12-5-10(8-23)6-13(20)16(12)22-14/h1-6,23H,7-8H2,(H2,21,25)(H,22,24)
InChIKeyAEPNEJQZVVCKFT-UHFFFAOYSA-N
XLogP2.50
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide
CID 131722674
[4-[(4-chlorophenyl)methyl]phenyl]methanol
CID 22408254
(3,4-difluorophenyl)methanol
CID 522833
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide
CID 87958223
4-chloro-2,6-difluorobenzamide
CID 22478130
methyl 4-[5-chloro-2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]-2,4-dioxobutanoate
CID 91356448
N-[(4-chlorophenyl)methyl]-8-fluoro-6-[[2-hydroxypropyl(methyl)amino]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59113281
ethyl 8-fluoro-6-[(4-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 69129154
[4-[(3-chloro-4-fluorophenyl)methoxy]-3,5-difluorophenyl]methanol
CID 103038387
5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 59018474
7-chloro-6-fluoro-8-[(4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 69129184
2-[(4-chlorophenyl)methyl]-6-oxo-1H-pyridine-4-carboxylic acid
CID 71212307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide (CID 154316252) is 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide is NC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c(F)cc(CO)cc2c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is AEPNEJQZVVCKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c19-11-3-1-9(2-4-11)7-14-15(18(21)25)17(24)12-5-10(8-23)6-13(20)16(12)22-14/h1-6,23H,7-8H2,(H2,21,25)(H,22,24).
What are the key properties of 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide?
2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 360.77 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 154316252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).