2-heptyl-1H-1,3-diazepine

C12H20N2 — CID 175082816

IUPAC2-heptyl-1H-1,3-diazepine
SMILESCCCCCCCC1=NC=CC=CN1
InChIInChI=1S/C12H20N2/c1-2-3-4-5-6-9-12-13-10-7-8-11-14-12/h7-8,10-11H,2-6,9H2,1H3,(H,13,14)
InChIKeyWTJPXYIOSCWGHJ-UHFFFAOYSA-N
MW192.31 g/mol
LogP3.38
Rot. Bonds6

About 2-heptyl-1H-1,3-diazepine

2-heptyl-1H-1,3-diazepine (PubChem CID 175082816) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-heptyl-1H-1,3-diazepine.

Molecular Properties

Compound Name2-heptyl-1H-1,3-diazepine
PubChem CID175082816
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-heptyl-1H-1,3-diazepine
SMILESCCCCCCCC1=NC=CC=CN1
InChIInChI=1S/C12H20N2/c1-2-3-4-5-6-9-12-13-10-7-8-11-14-12/h7-8,10-11H,2-6,9H2,1H3,(H,13,14)
InChIKeyWTJPXYIOSCWGHJ-UHFFFAOYSA-N
XLogP3.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptyl-1H-1,3-diazepine 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 2-heptyl-1H-1,3-diazepine?
The IUPAC name of 2-heptyl-1H-1,3-diazepine (CID 175082816) is 2-heptyl-1H-1,3-diazepine.
What is the SMILES notation for 2-heptyl-1H-1,3-diazepine?
The canonical SMILES for 2-heptyl-1H-1,3-diazepine is CCCCCCCC1=NC=CC=CN1.
What is the InChIKey of 2-heptyl-1H-1,3-diazepine?
The InChIKey is WTJPXYIOSCWGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-2-3-4-5-6-9-12-13-10-7-8-11-14-12/h7-8,10-11H,2-6,9H2,1H3,(H,13,14).
What are the key properties of 2-heptyl-1H-1,3-diazepine?
2-heptyl-1H-1,3-diazepine has a molecular weight of 192.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1H-1,3-diazepine is sourced from PubChem (CID 175082816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).