3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one

C23H26N2O3 — CID 10429748

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1Cc2ccccc21)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C23H26N2O3/c26-22(9-8-18-16-17-4-1-2-5-19(17)18)25-12-10-24(11-13-25)20-6-3-7-21-23(20)28-15-14-27-21/h1-7,18H,8-16H2
InChIKeySDHWBVRTLPKCBL-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.23
Rot. Bonds4

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one

3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 10429748) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one
PubChem CID10429748
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1Cc2ccccc21)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C23H26N2O3/c26-22(9-8-18-16-17-4-1-2-5-19(17)18)25-12-10-24(11-13-25)20-6-3-7-21-23(20)28-15-14-27-21/h1-7,18H,8-16H2
InChIKeySDHWBVRTLPKCBL-UHFFFAOYSA-N
XLogP3.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one (CID 10429748) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one is O=C(CCC1Cc2ccccc21)N1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is SDHWBVRTLPKCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22(9-8-18-16-17-4-1-2-5-19(17)18)25-12-10-24(11-13-25)20-6-3-7-21-23(20)28-15-14-27-21/h1-7,18H,8-16H2.
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 378.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10429748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).