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

C20H14ClFN2O2 — CID 87958223

IUPACN-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide
SMILESC#CCc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C20H14ClFN2O2/c1-2-3-13-8-15-18(17(22)9-13)23-11-16(19(15)25)20(26)24-10-12-4-6-14(21)7-5-12/h1,4-9,11H,3,10H2,(H,23,25)(H,24,26)
InChIKeyZDGYSVSZZJTVLK-UHFFFAOYSA-N
MW368.80 g/mol
LogP3.43
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide (PubChem CID 87958223) has the molecular formula C20H14ClFN2O2 and a molecular weight of 368.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide
PubChem CID87958223
Molecular FormulaC20H14ClFN2O2
Molecular Weight368.80 g/mol
Exact Mass368.07
IUPAC NameN-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide
SMILESC#CCc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C20H14ClFN2O2/c1-2-3-13-8-15-18(17(22)9-13)23-11-16(19(15)25)20(26)24-10-12-4-6-14(21)7-5-12/h1,4-9,11H,3,10H2,(H,23,25)(H,24,26)
InChIKeyZDGYSVSZZJTVLK-UHFFFAOYSA-N
XLogP3.43
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-8-fluoro-6-[[2-hydroxypropyl(methyl)amino]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59113281
5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid
CID 18698605
N-[(4-chlorophenyl)methyl]-6-fluoro-7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxamide
CID 10363006
8-chloro-N-[(4-chlorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 10427772
3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate
CID 18698488
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-(2,2,2-trifluoroethylsulfamoyl)-1H-quinoline-3-carboxamide
CID 18698586
N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide
CID 18698574
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 18698593
N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide
CID 142646908
N-[(4-chlorophenyl)methyl]-8-fluoro-6-[2-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 18698608
N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide
CID 18698646
N-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroxypropyl)pyrrol-2-yl]sulfonyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 57016060

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide (CID 87958223) is N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide is C#CCc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide?
The InChIKey is ZDGYSVSZZJTVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O2/c1-2-3-13-8-15-18(17(22)9-13)23-11-16(19(15)25)20(26)24-10-12-4-6-14(21)7-5-12/h1,4-9,11H,3,10H2,(H,23,25)(H,24,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide has a molecular weight of 368.80 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide is sourced from PubChem (CID 87958223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).