1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one

C24H30N2O2 — CID 133066062

IUPAC1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
SMILESCC(=O)N1CCCCCCN(C(=O)CCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C24H30N2O2/c1-20(27)26-18-10-3-2-9-17-25(19-22-13-7-8-14-23(22)26)24(28)16-15-21-11-5-4-6-12-21/h4-8,11-14H,2-3,9-10,15-19H2,1H3
InChIKeyYIYPSGKIXNRUHK-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.57
Rot. Bonds3

About 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one

1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one (PubChem CID 133066062) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
PubChem CID133066062
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
SMILESCC(=O)N1CCCCCCN(C(=O)CCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C24H30N2O2/c1-20(27)26-18-10-3-2-9-17-25(19-22-13-7-8-14-23(22)26)24(28)16-15-21-11-5-4-6-12-21/h4-8,11-14H,2-3,9-10,15-19H2,1H3
InChIKeyYIYPSGKIXNRUHK-UHFFFAOYSA-N
XLogP4.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one 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-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one (CID 133066062) is 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one is CC(=O)N1CCCCCCN(C(=O)CCc2ccccc2)Cc2ccccc21.
What is the InChIKey of 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one?
The InChIKey is YIYPSGKIXNRUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-20(27)26-18-10-3-2-9-17-25(19-22-13-7-8-14-23(22)26)24(28)16-15-21-11-5-4-6-12-21/h4-8,11-14H,2-3,9-10,15-19H2,1H3.
What are the key properties of 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one?
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one has a molecular weight of 378.52 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 133066062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).