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

C14H11Cl3N2O — CID 102751070

IUPAC4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1cc(Cl)c(N2CCOc3ccccc3C2)nc1Cl
InChIInChI=1S/C14H11Cl3N2O/c15-10-7-11(16)14(18-13(10)17)19-5-6-20-12-4-2-1-3-9(12)8-19/h1-4,7H,5-6,8H2
InChIKeyPFZGKEJIFQVREB-UHFFFAOYSA-N
MW329.61 g/mol
LogP4.44
Rot. Bonds1

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

4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 102751070) has the molecular formula C14H11Cl3N2O and a molecular weight of 329.61 g/mol. Its IUPAC name is 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID102751070
Molecular FormulaC14H11Cl3N2O
Molecular Weight329.61 g/mol
Exact Mass327.99
IUPAC Name4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1cc(Cl)c(N2CCOc3ccccc3C2)nc1Cl
InChIInChI=1S/C14H11Cl3N2O/c15-10-7-11(16)14(18-13(10)17)19-5-6-20-12-4-2-1-3-9(12)8-19/h1-4,7H,5-6,8H2
InChIKeyPFZGKEJIFQVREB-UHFFFAOYSA-N
XLogP4.44
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine 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 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 102751070) is 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is Clc1cc(Cl)c(N2CCOc3ccccc3C2)nc1Cl.
What is the InChIKey of 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is PFZGKEJIFQVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O/c15-10-7-11(16)14(18-13(10)17)19-5-6-20-12-4-2-1-3-9(12)8-19/h1-4,7H,5-6,8H2.
What are the key properties of 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 329.61 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 102751070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).