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

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Launch Full Analysis

Related Compounds

L 740093
CID 132980
(R)-1-(5-(3-Azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(m-tolyl)urea
CID 10478703
1-(5-Azepan-1-yl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 10364786
1-(1-Methyl-2-oxo-5-piperidin-1-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 10341247
1-(1-Methyl-2-oxo-5-pyrrolidin-1-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 10453063
1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride
CID 45262813
1-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride
CID 45262864
(R)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one
CID 7216757
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]acetamide
CID 44269162
(5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide
CID 44586636
(s)-3-Amino-1-methyl-5-phenyl-1,3-dihydro-2h-benzo[e][1,4]diazepin-2-one
CID 7216755
1-[1-Methyl-5-(4-methyl-piperazin-1-yl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 11729474

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).