3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate

C21H14ClFN2O4 — CID 18698488

IUPAC3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate
SMILESO=COCC#Cc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C21H14ClFN2O4/c22-15-5-3-13(4-6-15)10-25-21(28)17-11-24-19-16(20(17)27)8-14(9-18(19)23)2-1-7-29-12-26/h3-6,8-9,11-12H,7,10H2,(H,24,27)(H,25,28)
InChIKeyBYKVZEXISUORNC-UHFFFAOYSA-N
MW412.80 g/mol
LogP2.78
Rot. Bonds5

About 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate

3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate (PubChem CID 18698488) has the molecular formula C21H14ClFN2O4 and a molecular weight of 412.80 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate
PubChem CID18698488
Molecular FormulaC21H14ClFN2O4
Molecular Weight412.80 g/mol
Exact Mass412.06
IUPAC Name3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate
SMILESO=COCC#Cc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C21H14ClFN2O4/c22-15-5-3-13(4-6-15)10-25-21(28)17-11-24-19-16(20(17)27)8-14(9-18(19)23)2-1-7-29-12-26/h3-6,8-9,11-12H,7,10H2,(H,24,27)(H,25,28)
InChIKeyBYKVZEXISUORNC-UHFFFAOYSA-N
XLogP2.78
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid
CID 18698605
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]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide
CID 18698574
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-(2,2,2-trifluoroethylsulfamoyl)-1H-quinoline-3-carboxamide
CID 18698586
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]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide
CID 18698646
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-[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 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate?
The IUPAC name of 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate (CID 18698488) is 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate is O=COCC#Cc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate?
The InChIKey is BYKVZEXISUORNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O4/c22-15-5-3-13(4-6-15)10-25-21(28)17-11-24-19-16(20(17)27)8-14(9-18(19)23)2-1-7-29-12-26/h3-6,8-9,11-12H,7,10H2,(H,24,27)(H,25,28).
What are the key properties of 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate?
3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate has a molecular weight of 412.80 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate is sourced from PubChem (CID 18698488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).