(4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one

C21H22N4O2 — CID 95132979

IUPAC(4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc2c(cc1O)NC(=O)C[C@@H]2c1cc(Cn2cncn2)c(C)cc1C
InChIInChI=1S/C21H22N4O2/c1-12-4-13(2)16(6-15(12)9-25-11-22-10-23-25)17-7-21(27)24-19-8-20(26)14(3)5-18(17)19/h4-6,8,10-11,17,26H,7,9H2,1-3H3,(H,24,27)/t17-/m1/s1
InChIKeyPUTNKFOJVYWTAN-QGZVFWFLSA-N
MW362.43 g/mol
LogP3.43
Rot. Bonds3

About (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one

(4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 95132979) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID95132979
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc2c(cc1O)NC(=O)C[C@@H]2c1cc(Cn2cncn2)c(C)cc1C
InChIInChI=1S/C21H22N4O2/c1-12-4-13(2)16(6-15(12)9-25-11-22-10-23-25)17-7-21(27)24-19-8-20(26)14(3)5-18(17)19/h4-6,8,10-11,17,26H,7,9H2,1-3H3,(H,24,27)/t17-/m1/s1
InChIKeyPUTNKFOJVYWTAN-QGZVFWFLSA-N
XLogP3.43
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one (CID 95132979) is (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one is Cc1cc2c(cc1O)NC(=O)C[C@@H]2c1cc(Cn2cncn2)c(C)cc1C.
What is the InChIKey of (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PUTNKFOJVYWTAN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-12-4-13(2)16(6-15(12)9-25-11-22-10-23-25)17-7-21(27)24-19-8-20(26)14(3)5-18(17)19/h4-6,8,10-11,17,26H,7,9H2,1-3H3,(H,24,27)/t17-/m1/s1.
What are the key properties of (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one?
(4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 362.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 95132979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).