1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one

C16H20N4O2 — CID 136553949

IUPAC1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one
SMILESCc1cc(C)c2c(c1)N(C(=O)CCc1cn(C)nn1)CCO2
InChIInChI=1S/C16H20N4O2/c1-11-8-12(2)16-14(9-11)20(6-7-22-16)15(21)5-4-13-10-19(3)18-17-13/h8-10H,4-7H2,1-3H3
InChIKeyQFUHPYGMQGCHLQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.79
Rot. Bonds3

About 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one

1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one (PubChem CID 136553949) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one
PubChem CID136553949
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one
SMILESCc1cc(C)c2c(c1)N(C(=O)CCc1cn(C)nn1)CCO2
InChIInChI=1S/C16H20N4O2/c1-11-8-12(2)16-14(9-11)20(6-7-22-16)15(21)5-4-13-10-19(3)18-17-13/h8-10H,4-7H2,1-3H3
InChIKeyQFUHPYGMQGCHLQ-UHFFFAOYSA-N
XLogP1.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-methyl-3-pyridinyl)ethanone
CID 126837060
1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone
CID 167777529
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone
CID 126826772
8-[3-(1-methyltriazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166398495
3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 136553253
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
1-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]-3-(1-methyltriazol-4-yl)propan-1-one
CID 164632117
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate
CID 107054457
3-amino-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632908
4-(1-methyltriazol-4-yl)butaneperoxoic acid
CID 177359590

Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one?
The IUPAC name of 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one (CID 136553949) is 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one?
The canonical SMILES for 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one is Cc1cc(C)c2c(c1)N(C(=O)CCc1cn(C)nn1)CCO2.
What is the InChIKey of 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one?
The InChIKey is QFUHPYGMQGCHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11-8-12(2)16-14(9-11)20(6-7-22-16)15(21)5-4-13-10-19(3)18-17-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one?
1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1-methyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 136553949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).