1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine

C20H24N2O — CID 22767867

IUPAC1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine
SMILESCc1ccc2c(c1)CC(N1CCNCC1)c1cc(C)ccc1O2
InChIInChI=1S/C20H24N2O/c1-14-3-5-19-16(11-14)13-18(22-9-7-21-8-10-22)17-12-15(2)4-6-20(17)23-19/h3-6,11-12,18,21H,7-10,13H2,1-2H3
InChIKeyHWDJUTJBPDPBIS-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.60
Rot. Bonds1

About 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine

1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine (PubChem CID 22767867) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine.

Molecular Properties

Compound Name1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine
PubChem CID22767867
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine
SMILESCc1ccc2c(c1)CC(N1CCNCC1)c1cc(C)ccc1O2
InChIInChI=1S/C20H24N2O/c1-14-3-5-19-16(11-14)13-18(22-9-7-21-8-10-22)17-12-15(2)4-6-20(17)23-19/h3-6,11-12,18,21H,7-10,13H2,1-2H3
InChIKeyHWDJUTJBPDPBIS-UHFFFAOYSA-N
XLogP3.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine 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 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine?
The IUPAC name of 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine (CID 22767867) is 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine.
What is the SMILES notation for 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine?
The canonical SMILES for 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine is Cc1ccc2c(c1)CC(N1CCNCC1)c1cc(C)ccc1O2.
What is the InChIKey of 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine?
The InChIKey is HWDJUTJBPDPBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-14-3-5-19-16(11-14)13-18(22-9-7-21-8-10-22)17-12-15(2)4-6-20(17)23-19/h3-6,11-12,18,21H,7-10,13H2,1-2H3.
What are the key properties of 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine?
1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine has a molecular weight of 308.43 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-dimethyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazine is sourced from PubChem (CID 22767867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).