6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

C17H17N3O — CID 7061874

IUPAC6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2
InChIInChI=1S/C17H17N3O/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChIKeyKVGUXITYUGRGRV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.78
Rot. Bonds

About 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (PubChem CID 7061874) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
PubChem CID7061874
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2
InChIInChI=1S/C17H17N3O/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChIKeyKVGUXITYUGRGRV-UHFFFAOYSA-N
XLogP2.78
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (CID 7061874) is 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2.
What is the InChIKey of 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The InChIKey is KVGUXITYUGRGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2.
What are the key properties of 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
6-piperazin-1-ylbenzo[b][1,4]benzoxazepine has a molecular weight of 279.34 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 7061874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).