1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine

C24H30N2O2 — CID 10091074

IUPAC1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine
SMILESc1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCCO3)CC1
InChIInChI=1S/C24H30N2O2/c1-2-8-21-19(6-1)18-20(21)7-4-11-25-12-14-26(15-13-25)22-9-3-10-23-24(22)28-17-5-16-27-23/h1-3,6,8-10,20H,4-5,7,11-18H2
InChIKeyKULSGZOFQQANMZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.09
Rot. Bonds5

About 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine

1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine (PubChem CID 10091074) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine.

Molecular Properties

Compound Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine
PubChem CID10091074
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine
SMILESc1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCCO3)CC1
InChIInChI=1S/C24H30N2O2/c1-2-8-21-19(6-1)18-20(21)7-4-11-25-12-14-26(15-13-25)22-9-3-10-23-24(22)28-17-5-16-27-23/h1-3,6,8-10,20H,4-5,7,11-18H2
InChIKeyKULSGZOFQQANMZ-UHFFFAOYSA-N
XLogP4.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine with MolForge

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
CID 132787
Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
S 14489
CID 182595
1-Biphenyl-3-ylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazine
CID 9932051
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]piperazine
CID 9998873
1-[3-(7-Bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
CID 10338821
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[3-(2,3-dihydro-1H-inden-1-yl)propyl]piperazine
CID 10385009
4-(Benzodioxan-5-yl)-1-[2-(ind-1-en-1-yl)-ethyl]-piperazine
CID 10451312
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(1H-inden-2-yl)ethyl]piperazine
CID 10361292
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-4-(4-phenyl-butyl)-piperazine; hydrochloride
CID 10405775
1-(2-Cyclohexyl-ethyl)-4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazine; hydrochloride
CID 10471851
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride
CID 45261114

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine?
The IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine (CID 10091074) is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine.
What is the SMILES notation for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine?
The canonical SMILES for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine is c1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCCO3)CC1.
What is the InChIKey of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine?
The InChIKey is KULSGZOFQQANMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-8-21-19(6-1)18-20(21)7-4-11-25-12-14-26(15-13-25)22-9-3-10-23-24(22)28-17-5-16-27-23/h1-3,6,8-10,20H,4-5,7,11-18H2.
What are the key properties of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine?
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine has a molecular weight of 378.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazine is sourced from PubChem (CID 10091074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).