1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane

C13H16BrN3 — CID 22053404

IUPAC1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane
SMILESCC#Cc1cc(N2CCCNCC2)cnc1Br
InChIInChI=1S/C13H16BrN3/c1-2-4-11-9-12(10-16-13(11)14)17-7-3-5-15-6-8-17/h9-10,15H,3,5-8H2,1H3
InChIKeyGFDFTHNTQNZHBA-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.02
Rot. Bonds1

About 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane

1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane (PubChem CID 22053404) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane
PubChem CID22053404
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane
SMILESCC#Cc1cc(N2CCCNCC2)cnc1Br
InChIInChI=1S/C13H16BrN3/c1-2-4-11-9-12(10-16-13(11)14)17-7-3-5-15-6-8-17/h9-10,15H,3,5-8H2,1H3
InChIKeyGFDFTHNTQNZHBA-UHFFFAOYSA-N
XLogP2.02
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane 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 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane (CID 22053404) is 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane is CC#Cc1cc(N2CCCNCC2)cnc1Br.
What is the InChIKey of 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane?
The InChIKey is GFDFTHNTQNZHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-4-11-9-12(10-16-13(11)14)17-7-3-5-15-6-8-17/h9-10,15H,3,5-8H2,1H3.
What are the key properties of 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane?
1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane has a molecular weight of 294.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 22053404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).