1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane

C12H18IN3 — CID 22053478

IUPAC1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane
SMILESCCc1cc(N2CCCNCC2)cnc1I
InChIInChI=1S/C12H18IN3/c1-2-10-8-11(9-15-12(10)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
InChIKeyDENLLEHAXFLXRV-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.05
Rot. Bonds2

About 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane

1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane (PubChem CID 22053478) has the molecular formula C12H18IN3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane
PubChem CID22053478
Molecular FormulaC12H18IN3
Molecular Weight331.20 g/mol
Exact Mass331.05
IUPAC Name1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane
SMILESCCc1cc(N2CCCNCC2)cnc1I
InChIInChI=1S/C12H18IN3/c1-2-10-8-11(9-15-12(10)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
InChIKeyDENLLEHAXFLXRV-UHFFFAOYSA-N
XLogP2.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-ethyl-6-iodo-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-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane (CID 22053478) is 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane is CCc1cc(N2CCCNCC2)cnc1I.
What is the InChIKey of 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane?
The InChIKey is DENLLEHAXFLXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3/c1-2-10-8-11(9-15-12(10)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3.
What are the key properties of 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane?
1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane has a molecular weight of 331.20 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 22053478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).