7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one

C16H22N4O — CID 135796714

IUPAC7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one
SMILESCc1cc2c(cc1N)C(C1CCCCC1)=NN(C)C(=O)N2
InChIInChI=1S/C16H22N4O/c1-10-8-14-12(9-13(10)17)15(11-6-4-3-5-7-11)19-20(2)16(21)18-14/h8-9,11H,3-7,17H2,1-2H3,(H,18,21)
InChIKeyICWSMQSGYRTLBG-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.34
Rot. Bonds1

About 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one

7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one (PubChem CID 135796714) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one
PubChem CID135796714
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one
SMILESCc1cc2c(cc1N)C(C1CCCCC1)=NN(C)C(=O)N2
InChIInChI=1S/C16H22N4O/c1-10-8-14-12(9-13(10)17)15(11-6-4-3-5-7-11)19-20(2)16(21)18-14/h8-9,11H,3-7,17H2,1-2H3,(H,18,21)
InChIKeyICWSMQSGYRTLBG-UHFFFAOYSA-N
XLogP3.34
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-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 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one?
The IUPAC name of 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one (CID 135796714) is 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one is Cc1cc2c(cc1N)C(C1CCCCC1)=NN(C)C(=O)N2.
What is the InChIKey of 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one?
The InChIKey is ICWSMQSGYRTLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-10-8-14-12(9-13(10)17)15(11-6-4-3-5-7-11)19-20(2)16(21)18-14/h8-9,11H,3-7,17H2,1-2H3,(H,18,21).
What are the key properties of 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one?
7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one has a molecular weight of 286.38 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-cyclohexyl-3,8-dimethyl-1H-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 135796714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).