(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one

C23H26N4O — CID 98282083

IUPAC(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCCCCCC[C@@]1(C)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21
InChIInChI=1S/C23H26N4O/c1-3-4-5-11-16-23(2)25-19-15-10-9-14-18(19)21-24-22(28)20(26-27(21)23)17-12-7-6-8-13-17/h6-10,12-15,25H,3-5,11,16H2,1-2H3/t23-/m0/s1
InChIKeyOSFNDDZNYOZTMY-QHCPKHFHSA-N
MW374.49 g/mol
LogP5.04
Rot. Bonds6

About (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one

(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 98282083) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID98282083
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCCCCCC[C@@]1(C)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21
InChIInChI=1S/C23H26N4O/c1-3-4-5-11-16-23(2)25-19-15-10-9-14-18(19)21-24-22(28)20(26-27(21)23)17-12-7-6-8-13-17/h6-10,12-15,25H,3-5,11,16H2,1-2H3/t23-/m0/s1
InChIKeyOSFNDDZNYOZTMY-QHCPKHFHSA-N
XLogP5.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one with MolForge

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Related Compounds

(6R)-3-(4-fluorophenyl)-6-hexyl-6-methyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282069
(6S)-6-ethyl-3,6-dimethyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282067
1'-methyl-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,4'-piperidine]-2-one
CID 71912959
(6R)-3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
CID 98300944
3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
CID 86806690
3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,4'-oxane]-2-one
CID 99803272
1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
CID 102564192
(6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
CID 99803202
3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
CID 71913016
3-[2-(4-methoxyphenyl)-5-methyl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]propanoic acid
CID 136544792
3-[(5S)-2-(3-methoxyphenyl)-5-methyl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]propanoic acid
CID 137124891
3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
CID 71912943

Frequently Asked Questions

What is the IUPAC name of (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 98282083) is (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one is CCCCCC[C@@]1(C)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21.
What is the InChIKey of (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is OSFNDDZNYOZTMY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N4O/c1-3-4-5-11-16-23(2)25-19-15-10-9-14-18(19)21-24-22(28)20(26-27(21)23)17-12-7-6-8-13-17/h6-10,12-15,25H,3-5,11,16H2,1-2H3/t23-/m0/s1.
What are the key properties of (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 374.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 98282083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).