3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde

C13H13N3O2 — CID 170977748

IUPAC3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde
SMILESO=Cc1nc2n(c1-c1ccccn1)CCCOC2
InChIInChI=1S/C13H13N3O2/c17-8-11-13(10-4-1-2-5-14-10)16-6-3-7-18-9-12(16)15-11/h1-2,4-5,8H,3,6-7,9H2
InChIKeyRSQKXOLUUCJVRE-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.68
Rot. Bonds2

About 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde

3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde (PubChem CID 170977748) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde.

Molecular Properties

Compound Name3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde
PubChem CID170977748
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde
SMILESO=Cc1nc2n(c1-c1ccccn1)CCCOC2
InChIInChI=1S/C13H13N3O2/c17-8-11-13(10-4-1-2-5-14-10)16-6-3-7-18-9-12(16)15-11/h1-2,4-5,8H,3,6-7,9H2
InChIKeyRSQKXOLUUCJVRE-UHFFFAOYSA-N
XLogP1.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde 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 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde?
The IUPAC name of 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde (CID 170977748) is 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde.
What is the SMILES notation for 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde?
The canonical SMILES for 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde is O=Cc1nc2n(c1-c1ccccn1)CCCOC2.
What is the InChIKey of 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde?
The InChIKey is RSQKXOLUUCJVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-8-11-13(10-4-1-2-5-14-10)16-6-3-7-18-9-12(16)15-11/h1-2,4-5,8H,3,6-7,9H2.
What are the key properties of 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde?
3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde has a molecular weight of 243.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-5,6,7,9-tetrahydroimidazo[2,1-c][1,4]oxazepine-2-carbaldehyde is sourced from PubChem (CID 170977748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).