6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine

C13H4ClF4NO — CID 14321063

IUPAC6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine
SMILESFc1c(F)c(F)c2c(c1F)N=C(Cl)c1ccccc1O2
InChIInChI=1S/C13H4ClF4NO/c14-13-5-3-1-2-4-6(5)20-12-10(18)8(16)7(15)9(17)11(12)19-13/h1-4H
InChIKeyWFQDSGAAVSMSNR-UHFFFAOYSA-N
MW301.63 g/mol
LogP4.67
Rot. Bonds

About 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine

6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine (PubChem CID 14321063) has the molecular formula C13H4ClF4NO and a molecular weight of 301.63 g/mol. Its IUPAC name is 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine
PubChem CID14321063
Molecular FormulaC13H4ClF4NO
Molecular Weight301.63 g/mol
Exact Mass300.99
IUPAC Name6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine
SMILESFc1c(F)c(F)c2c(c1F)N=C(Cl)c1ccccc1O2
InChIInChI=1S/C13H4ClF4NO/c14-13-5-3-1-2-4-6(5)20-12-10(18)8(16)7(15)9(17)11(12)19-13/h1-4H
InChIKeyWFQDSGAAVSMSNR-UHFFFAOYSA-N
XLogP4.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.63
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-chloro-1,2,3,4-tetrafluorobenzo[b][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 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine (CID 14321063) is 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine is Fc1c(F)c(F)c2c(c1F)N=C(Cl)c1ccccc1O2.
What is the InChIKey of 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine?
The InChIKey is WFQDSGAAVSMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4ClF4NO/c14-13-5-3-1-2-4-6(5)20-12-10(18)8(16)7(15)9(17)11(12)19-13/h1-4H.
What are the key properties of 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine?
6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine has a molecular weight of 301.63 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,2,3,4-tetrafluorobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 14321063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).