6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

C20H23N3O — CID 70036913

IUPAC6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCC(C)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H23N3O/c1-15(2)22-11-13-23(14-12-22)20-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21-20/h3-10,15H,11-14H2,1-2H3
InChIKeyKCSSYVNVFFHDSP-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.90
Rot. Bonds1

About 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 70036913) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID70036913
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCC(C)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H23N3O/c1-15(2)22-11-13-23(14-12-22)20-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21-20/h3-10,15H,11-14H2,1-2H3
InChIKeyKCSSYVNVFFHDSP-UHFFFAOYSA-N
XLogP3.90
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-propan-2-ylpiperazin-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 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 70036913) is 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CC(C)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is KCSSYVNVFFHDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15(2)22-11-13-23(14-12-22)20-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)21-20/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 321.42 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 70036913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).