2,9-difluorobenzo[b][1,4]benzoxazepine

C13H7F2NO — CID 175786854

IUPAC2,9-difluorobenzo[b][1,4]benzoxazepine
SMILESFc1ccc2c(c1)Oc1cc(F)ccc1N=C2
InChIInChI=1S/C13H7F2NO/c14-9-2-1-8-7-16-11-4-3-10(15)6-13(11)17-12(8)5-9/h1-7H
InChIKeyPGHSRLYKGURLNB-UHFFFAOYSA-N
MW231.20 g/mol
LogP3.82
Rot. Bonds

About 2,9-difluorobenzo[b][1,4]benzoxazepine

2,9-difluorobenzo[b][1,4]benzoxazepine (PubChem CID 175786854) has the molecular formula C13H7F2NO and a molecular weight of 231.20 g/mol. Its IUPAC name is 2,9-difluorobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name2,9-difluorobenzo[b][1,4]benzoxazepine
PubChem CID175786854
Molecular FormulaC13H7F2NO
Molecular Weight231.20 g/mol
Exact Mass231.05
IUPAC Name2,9-difluorobenzo[b][1,4]benzoxazepine
SMILESFc1ccc2c(c1)Oc1cc(F)ccc1N=C2
InChIInChI=1S/C13H7F2NO/c14-9-2-1-8-7-16-11-4-3-10(15)6-13(11)17-12(8)5-9/h1-7H
InChIKeyPGHSRLYKGURLNB-UHFFFAOYSA-N
XLogP3.82
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,9-difluorobenzo[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 2,9-difluorobenzo[b][1,4]benzoxazepine?
The IUPAC name of 2,9-difluorobenzo[b][1,4]benzoxazepine (CID 175786854) is 2,9-difluorobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 2,9-difluorobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 2,9-difluorobenzo[b][1,4]benzoxazepine is Fc1ccc2c(c1)Oc1cc(F)ccc1N=C2.
What is the InChIKey of 2,9-difluorobenzo[b][1,4]benzoxazepine?
The InChIKey is PGHSRLYKGURLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO/c14-9-2-1-8-7-16-11-4-3-10(15)6-13(11)17-12(8)5-9/h1-7H.
What are the key properties of 2,9-difluorobenzo[b][1,4]benzoxazepine?
2,9-difluorobenzo[b][1,4]benzoxazepine has a molecular weight of 231.20 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-difluorobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 175786854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).