N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide

C20H17ClF2N2O3 — CID 18698574

IUPACN-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide
SMILESCC(C)Oc1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2c1F
InChIInChI=1S/C20H17ClF2N2O3/c1-10(2)28-19-15(22)7-13-17(16(19)23)24-9-14(18(13)26)20(27)25-8-11-3-5-12(21)6-4-11/h3-7,9-10H,8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyOZEHIIBHQHTCNQ-UHFFFAOYSA-N
MW406.82 g/mol
LogP4.18
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide (PubChem CID 18698574) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide
PubChem CID18698574
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC NameN-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide
SMILESCC(C)Oc1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2c1F
InChIInChI=1S/C20H17ClF2N2O3/c1-10(2)28-19-15(22)7-13-17(16(19)23)24-9-14(18(13)26)20(27)25-8-11-3-5-12(21)6-4-11/h3-7,9-10H,8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyOZEHIIBHQHTCNQ-UHFFFAOYSA-N
XLogP4.18
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-fluoro-7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxamide
CID 10363006
N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide
CID 18698646
N-[(4-chlorophenyl)methyl]-8-fluoro-6-[[2-hydroxypropyl(methyl)amino]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59113281
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-prop-2-ynyl-1H-quinoline-3-carboxamide
CID 87958223
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
5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid
CID 18698605
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 18698593
7-chloro-N-[[4-(methylaminomethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 18473034
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide (CID 18698574) is N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide is CC(C)Oc1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2c1F.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide?
The InChIKey is OZEHIIBHQHTCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-10(2)28-19-15(22)7-13-17(16(19)23)24-9-14(18(13)26)20(27)25-8-11-3-5-12(21)6-4-11/h3-7,9-10H,8H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide has a molecular weight of 406.82 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide is sourced from PubChem (CID 18698574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).