N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide

C21H18ClFN2O3 — CID 513066

IUPACN-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C=CCO)cc(F)c21
InChIInChI=1S/C21H18ClFN2O3/c1-25-12-17(21(28)24-11-13-4-6-15(22)7-5-13)20(27)16-9-14(3-2-8-26)10-18(23)19(16)25/h2-7,9-10,12,26H,8,11H2,1H3,(H,24,28)
InChIKeyYRJSPSHBIUBSBT-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.27
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide (PubChem CID 513066) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide
PubChem CID513066
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC NameN-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C=CCO)cc(F)c21
InChIInChI=1S/C21H18ClFN2O3/c1-25-12-17(21(28)24-11-13-4-6-15(22)7-5-13)20(27)16-9-14(3-2-8-26)10-18(23)19(16)25/h2-7,9-10,12,26H,8,11H2,1H3,(H,24,28)
InChIKeyYRJSPSHBIUBSBT-UHFFFAOYSA-N
XLogP3.27
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498719
N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
6-bromo-N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-8H-1,7-naphthyridin-8-ide-3-carboxamide;yttrium
CID 59061940
N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-2,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10159482
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415
N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-6-(thiomorpholin-4-ylmethyl)quinoline-3-carboxamide
CID 15516934
8-fluoro-1-methyl-4-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 43832085
N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-methyl-4-oxoquinoline-3-carboxamide;ethane
CID 142006209
N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 21360728
3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574304
N-[(4-chlorophenyl)methyl]-2-[[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 10152306
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(2,4,6-trifluorophenyl)ethyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498724

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide (CID 513066) is N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C=CCO)cc(F)c21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide?
The InChIKey is YRJSPSHBIUBSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-25-12-17(21(28)24-11-13-4-6-15(22)7-5-13)20(27)16-9-14(3-2-8-26)10-18(23)19(16)25/h2-7,9-10,12,26H,8,11H2,1H3,(H,24,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide has a molecular weight of 400.84 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 513066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).