N-propan-2-yl-6H-1,4-diazepine-2-carboxamide

C9H13N3O — CID 170236275

IUPACN-propan-2-yl-6H-1,4-diazepine-2-carboxamide
SMILESCC(C)NC(=O)C1=CN=CCC=N1
InChIInChI=1S/C9H13N3O/c1-7(2)12-9(13)8-6-10-4-3-5-11-8/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyLMVLRSOZJMOYRX-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.90
Rot. Bonds2

About N-propan-2-yl-6H-1,4-diazepine-2-carboxamide

N-propan-2-yl-6H-1,4-diazepine-2-carboxamide (PubChem CID 170236275) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-propan-2-yl-6H-1,4-diazepine-2-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-6H-1,4-diazepine-2-carboxamide
PubChem CID170236275
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-propan-2-yl-6H-1,4-diazepine-2-carboxamide
SMILESCC(C)NC(=O)C1=CN=CCC=N1
InChIInChI=1S/C9H13N3O/c1-7(2)12-9(13)8-6-10-4-3-5-11-8/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyLMVLRSOZJMOYRX-UHFFFAOYSA-N
XLogP0.90
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-propan-2-yl-6H-1,4-diazepine-2-carboxamide 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 N-propan-2-yl-6H-1,4-diazepine-2-carboxamide?
The IUPAC name of N-propan-2-yl-6H-1,4-diazepine-2-carboxamide (CID 170236275) is N-propan-2-yl-6H-1,4-diazepine-2-carboxamide.
What is the SMILES notation for N-propan-2-yl-6H-1,4-diazepine-2-carboxamide?
The canonical SMILES for N-propan-2-yl-6H-1,4-diazepine-2-carboxamide is CC(C)NC(=O)C1=CN=CCC=N1.
What is the InChIKey of N-propan-2-yl-6H-1,4-diazepine-2-carboxamide?
The InChIKey is LMVLRSOZJMOYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7(2)12-9(13)8-6-10-4-3-5-11-8/h4-7H,3H2,1-2H3,(H,12,13).
What are the key properties of N-propan-2-yl-6H-1,4-diazepine-2-carboxamide?
N-propan-2-yl-6H-1,4-diazepine-2-carboxamide has a molecular weight of 179.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-6H-1,4-diazepine-2-carboxamide is sourced from PubChem (CID 170236275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).