4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one

C21H18ClN3O2 — CID 121342355

IUPAC4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one
SMILESCc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C21H18ClN3O2/c1-12-21(13(2)27-25-12)15-6-7-18-17(9-15)19(10-20(26)24-18)23-11-14-4-3-5-16(22)8-14/h3-10H,11H2,1-2H3,(H2,23,24,26)
InChIKeyCCOJWPKNKDXSEA-UHFFFAOYSA-N
MW379.85 g/mol
LogP5.07
Rot. Bonds4

About 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one

4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one (PubChem CID 121342355) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one
PubChem CID121342355
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one
SMILESCc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C21H18ClN3O2/c1-12-21(13(2)27-25-12)15-6-7-18-17(9-15)19(10-20(26)24-18)23-11-14-4-3-5-16(22)8-14/h3-10H,11H2,1-2H3,(H2,23,24,26)
InChIKeyCCOJWPKNKDXSEA-UHFFFAOYSA-N
XLogP5.07
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one with MolForge

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Related Compounds

2-((2,6-Dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)-N-hydroxybenzamide
CID 138454779
6-Chloro-3-(3-methylisoxazol-5-YL)-4-phenylquinolin-2(1H)-one
CID 135457822
2-((2,6-Dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)benzoic acid
CID 138393314
3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
4-(4-Chlorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-3,4-dihydroquinoxalin-2(1H)-one (5k)
CID 122164736
N-(2-carbamoylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 987751
3-(2,6-Dichloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (4-diethylamino-2-methyl-phenyl)-amide
CID 11517629
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-ethylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 11669486
6-(3,5-Dimethyl-isoxazol-4-yl)-3-methyl-4-phenyl-3,4-dihydro-1H-quinazolin-2-one
CID 86273096
6-(3,5-Dimethyl-isoxazol-4-yl)-3,4-dimethyl-4-phenyl-3,4-dihydro-1H-quinazolin-2-one
CID 86273586
8-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 134138451

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one (CID 121342355) is 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one is Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one?
The InChIKey is CCOJWPKNKDXSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-12-21(13(2)27-25-12)15-6-7-18-17(9-15)19(10-20(26)24-18)23-11-14-4-3-5-16(22)8-14/h3-10H,11H2,1-2H3,(H2,23,24,26).
What are the key properties of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one?
4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one has a molecular weight of 379.85 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-quinolin-2-one is sourced from PubChem (CID 121342355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).