N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide

C18H13ClFIN2O2 — CID 142646908

IUPACN-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(I)cc2c1=O
InChIInChI=1S/C18H13ClFIN2O2/c19-11-3-1-10(2-4-11)5-6-22-18(25)14-9-23-16-13(17(14)24)7-12(21)8-15(16)20/h1-4,7-9H,5-6H2,(H,22,25)(H,23,24)
InChIKeyPYDCWAZXSZXLEX-UHFFFAOYSA-N
MW470.67 g/mol
LogP3.90
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 142646908) has the molecular formula C18H13ClFIN2O2 and a molecular weight of 470.67 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide
PubChem CID142646908
Molecular FormulaC18H13ClFIN2O2
Molecular Weight470.67 g/mol
Exact Mass469.97
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(I)cc2c1=O
InChIInChI=1S/C18H13ClFIN2O2/c19-11-3-1-10(2-4-11)5-6-22-18(25)14-9-23-16-13(17(14)24)7-12(21)8-15(16)20/h1-4,7-9H,5-6H2,(H,22,25)(H,23,24)
InChIKeyPYDCWAZXSZXLEX-UHFFFAOYSA-N
XLogP3.90
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide
CID 87958223
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 9081924
N-[(4-chlorophenyl)methyl]-6-fluoro-7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxamide
CID 10363006
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 18698593
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-(2,2,2-trifluoroethylsulfamoyl)-1H-quinoline-3-carboxamide
CID 18698586
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-6-[[2-hydroxypropyl(methyl)amino]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59113281
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-(2-hydroxyethylsulfanyl)ethylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 18698608
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate
CID 18698488
N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide
CID 18698646

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide (CID 142646908) is N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(I)cc2c1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is PYDCWAZXSZXLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFIN2O2/c19-11-3-1-10(2-4-11)5-6-22-18(25)14-9-23-16-13(17(14)24)7-12(21)8-15(16)20/h1-4,7-9H,5-6H2,(H,22,25)(H,23,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 470.67 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 142646908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).