5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid

C22H16ClFN2O4 — CID 18698605

IUPAC5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid
SMILESO=C(O)CCC#Cc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C22H16ClFN2O4/c23-15-7-5-13(6-8-15)11-26-22(30)17-12-25-20-16(21(17)29)9-14(10-18(20)24)3-1-2-4-19(27)28/h5-10,12H,2,4,11H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyZGPCPPKKSDTDSP-UHFFFAOYSA-N
MW426.83 g/mol
LogP3.47
Rot. Bonds5

About 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid

5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid (PubChem CID 18698605) has the molecular formula C22H16ClFN2O4 and a molecular weight of 426.83 g/mol. Its IUPAC name is 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid
PubChem CID18698605
Molecular FormulaC22H16ClFN2O4
Molecular Weight426.83 g/mol
Exact Mass426.08
IUPAC Name5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid
SMILESO=C(O)CCC#Cc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C22H16ClFN2O4/c23-15-7-5-13(6-8-15)11-26-22(30)17-12-25-20-16(21(17)29)9-14(10-18(20)24)3-1-2-4-19(27)28/h5-10,12H,2,4,11H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyZGPCPPKKSDTDSP-UHFFFAOYSA-N
XLogP3.47
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-prop-2-ynyl-1H-quinoline-3-carboxamide
CID 87958223
N-[(4-chlorophenyl)methyl]-6-fluoro-7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxamide
CID 10363006
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]-8-fluoro-6-[[2-hydroxypropyl(methyl)amino]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59113281
8-chloro-N-[(4-chlorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 10427772
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 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid?
The IUPAC name of 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid (CID 18698605) is 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid.
What is the SMILES notation for 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid?
The canonical SMILES for 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid is O=C(O)CCC#Cc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid?
The InChIKey is ZGPCPPKKSDTDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4/c23-15-7-5-13(6-8-15)11-26-22(30)17-12-25-20-16(21(17)29)9-14(10-18(20)24)3-1-2-4-19(27)28/h5-10,12H,2,4,11H2,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid?
5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid has a molecular weight of 426.83 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid is sourced from PubChem (CID 18698605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).