1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C27H36FN3O2 — CID 110066231

IUPAC1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCN(CC2(O)CCN(c3ccccc3F)CC2)Cc2ccccc21
InChIInChI=1S/C27H36FN3O2/c1-22(32)31-17-9-3-2-8-16-29(20-23-10-4-6-12-25(23)31)21-27(33)14-18-30(19-15-27)26-13-7-5-11-24(26)28/h4-7,10-13,33H,2-3,8-9,14-21H2,1H3
InChIKeyJOVDRJPRVLEXKN-UHFFFAOYSA-N
MW453.60 g/mol
LogP4.59
Rot. Bonds3

About 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110066231) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID110066231
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCN(CC2(O)CCN(c3ccccc3F)CC2)Cc2ccccc21
InChIInChI=1S/C27H36FN3O2/c1-22(32)31-17-9-3-2-8-16-29(20-23-10-4-6-12-25(23)31)21-27(33)14-18-30(19-15-27)26-13-7-5-11-24(26)28/h4-7,10-13,33H,2-3,8-9,14-21H2,1H3
InChIKeyJOVDRJPRVLEXKN-UHFFFAOYSA-N
XLogP4.59
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone 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-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110066231) is 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCCCCN(CC2(O)CCN(c3ccccc3F)CC2)Cc2ccccc21.
What is the InChIKey of 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is JOVDRJPRVLEXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-22(32)31-17-9-3-2-8-16-29(20-23-10-4-6-12-25(23)31)21-27(33)14-18-30(19-15-27)26-13-7-5-11-24(26)28/h4-7,10-13,33H,2-3,8-9,14-21H2,1H3.
What are the key properties of 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 453.60 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110066231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).