4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one

C19H28N2O3 — CID 118738650

IUPAC4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one
SMILESCOC1CCN(C(=O)CC(C)(C)C)CC(=O)N(C)c2ccccc21
InChIInChI=1S/C19H28N2O3/c1-19(2,3)12-17(22)21-11-10-16(24-5)14-8-6-7-9-15(14)20(4)18(23)13-21/h6-9,16H,10-13H2,1-5H3
InChIKeyHDBKOKINPNSEFV-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.01
Rot. Bonds2

About 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one

4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one (PubChem CID 118738650) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one
PubChem CID118738650
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one
SMILESCOC1CCN(C(=O)CC(C)(C)C)CC(=O)N(C)c2ccccc21
InChIInChI=1S/C19H28N2O3/c1-19(2,3)12-17(22)21-11-10-16(24-5)14-8-6-7-9-15(14)20(4)18(23)13-21/h6-9,16H,10-13H2,1-5H3
InChIKeyHDBKOKINPNSEFV-UHFFFAOYSA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-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 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one (CID 118738650) is 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one is COC1CCN(C(=O)CC(C)(C)C)CC(=O)N(C)c2ccccc21.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one?
The InChIKey is HDBKOKINPNSEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)12-17(22)21-11-10-16(24-5)14-8-6-7-9-15(14)20(4)18(23)13-21/h6-9,16H,10-13H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one?
4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one is sourced from PubChem (CID 118738650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).