4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

C14H13ClN2O — CID 55214156

IUPAC4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1cccc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C14H13ClN2O/c15-13-6-3-7-14(16-13)17-8-9-18-12-5-2-1-4-11(12)10-17/h1-7H,8-10H2
InChIKeyOZIDDUXJFVWHTH-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.13
Rot. Bonds1

About 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 55214156) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID55214156
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1cccc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C14H13ClN2O/c15-13-6-3-7-14(16-13)17-8-9-18-12-5-2-1-4-11(12)10-17/h1-7H,8-10H2
InChIKeyOZIDDUXJFVWHTH-UHFFFAOYSA-N
XLogP3.13
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 55214156) is 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is Clc1cccc(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is OZIDDUXJFVWHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c15-13-6-3-7-14(16-13)17-8-9-18-12-5-2-1-4-11(12)10-17/h1-7H,8-10H2.
What are the key properties of 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 260.72 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 55214156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).