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

C12H16IN3O — CID 22053512

IUPAC1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane
SMILESC=COc1cc(N2CCCNCC2)cnc1I
InChIInChI=1S/C12H16IN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h2,8-9,14H,1,3-7H2
InChIKeySVLBONGHFYMFFO-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.01
Rot. Bonds3

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

1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane (PubChem CID 22053512) has the molecular formula C12H16IN3O and a molecular weight of 345.18 g/mol. Its IUPAC name is 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane
PubChem CID22053512
Molecular FormulaC12H16IN3O
Molecular Weight345.18 g/mol
Exact Mass345.03
IUPAC Name1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane
SMILESC=COc1cc(N2CCCNCC2)cnc1I
InChIInChI=1S/C12H16IN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h2,8-9,14H,1,3-7H2
InChIKeySVLBONGHFYMFFO-UHFFFAOYSA-N
XLogP2.01
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-ethenoxy-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

Related Compounds

5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride
CID 11573964
1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane
CID 22053478
1-(5-ethoxy-6-fluoro-3-pyridinyl)-1,4-diazepane
CID 22053530
1-(6-fluoro-3-pyridinyl)-1,4-diazepane
CID 45116239
5-(1,4-diazepan-1-yl)pyridin-3-ol
CID 10559695
1-(6-bromo-3-pyridinyl)-1,4-diazepane
CID 10131290
1-(6-bromo-5-ethyl-3-pyridinyl)-1,4-diazepane
CID 54223601
1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane
CID 173179920
1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid
CID 11589548
1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane
CID 22053404
1-(5-ethenyl-3-pyridinyl)piperazine
CID 150234199
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane
CID 131725809

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane (CID 22053512) is 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane is C=COc1cc(N2CCCNCC2)cnc1I.
What is the InChIKey of 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane?
The InChIKey is SVLBONGHFYMFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h2,8-9,14H,1,3-7H2.
What are the key properties of 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane?
1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane has a molecular weight of 345.18 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 22053512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).