3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one

C16H22N4O — CID 22135303

IUPAC3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C16H22N4O/c1-19-13-9-5-4-8-12(13)15(18-14(17)16(19)21)20-10-6-2-3-7-11-20/h4-5,8-9,14H,2-3,6-7,10-11,17H2,1H3
InChIKeyVTBGAPOTKXFPFB-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.57
Rot. Bonds

About 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one

3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 22135303) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID22135303
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C16H22N4O/c1-19-13-9-5-4-8-12(13)15(18-14(17)16(19)21)20-10-6-2-3-7-11-20/h4-5,8-9,14H,2-3,6-7,10-11,17H2,1H3
InChIKeyVTBGAPOTKXFPFB-UHFFFAOYSA-N
XLogP1.57
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-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 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 22135303) is 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(N)N=C(N2CCCCCC2)c2ccccc21.
What is the InChIKey of 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is VTBGAPOTKXFPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-19-13-9-5-4-8-12(13)15(18-14(17)16(19)21)20-10-6-2-3-7-11-20/h4-5,8-9,14H,2-3,6-7,10-11,17H2,1H3.
What are the key properties of 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one?
3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 286.38 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22135303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).