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

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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).