8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine

C13H12ClN3O — CID 59577848

IUPAC8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
SMILESClc1ccc2c(n1)OC(c1cccnc1)CNC2
InChIInChI=1S/C13H12ClN3O/c14-12-4-3-10-7-16-8-11(18-13(10)17-12)9-2-1-5-15-6-9/h1-6,11,16H,7-8H2
InChIKeyPLKUXQXFMWNQGB-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.35
Rot. Bonds1

About 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine

8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine (PubChem CID 59577848) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine.

Molecular Properties

Compound Name8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
PubChem CID59577848
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
SMILESClc1ccc2c(n1)OC(c1cccnc1)CNC2
InChIInChI=1S/C13H12ClN3O/c14-12-4-3-10-7-16-8-11(18-13(10)17-12)9-2-1-5-15-6-9/h1-6,11,16H,7-8H2
InChIKeyPLKUXQXFMWNQGB-UHFFFAOYSA-N
XLogP2.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine?
The IUPAC name of 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine (CID 59577848) is 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine.
What is the SMILES notation for 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine?
The canonical SMILES for 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine is Clc1ccc2c(n1)OC(c1cccnc1)CNC2.
What is the InChIKey of 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine?
The InChIKey is PLKUXQXFMWNQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c14-12-4-3-10-7-16-8-11(18-13(10)17-12)9-2-1-5-15-6-9/h1-6,11,16H,7-8H2.
What are the key properties of 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine?
8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine has a molecular weight of 261.71 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-pyridin-3-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine is sourced from PubChem (CID 59577848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).