2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

C18H17ClFN3O — CID 11846465

IUPAC2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3ccc(Cl)cc3Oc3cc(F)ccc32)CC1
InChIInChI=1S/C18H17ClFN3O/c1-22-6-8-23(9-7-22)18-14-4-3-13(20)11-16(14)24-17-10-12(19)2-5-15(17)21-18/h2-5,10-11H,6-9H2,1H3
InChIKeyNBMDNUKKIXJADO-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.91
Rot. Bonds

About 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 11846465) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID11846465
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC Name2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3ccc(Cl)cc3Oc3cc(F)ccc32)CC1
InChIInChI=1S/C18H17ClFN3O/c1-22-6-8-23(9-7-22)18-14-4-3-13(20)11-16(14)24-17-10-12(19)2-5-15(17)21-18/h2-5,10-11H,6-9H2,1H3
InChIKeyNBMDNUKKIXJADO-UHFFFAOYSA-N
XLogP3.91
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[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-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 11846465) is 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CN1CCN(C2=Nc3ccc(Cl)cc3Oc3cc(F)ccc32)CC1.
What is the InChIKey of 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is NBMDNUKKIXJADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-22-6-8-23(9-7-22)18-14-4-3-13(20)11-16(14)24-17-10-12(19)2-5-15(17)21-18/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 345.81 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 11846465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).