3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one

C14H17ClN2O — CID 82023869

IUPAC3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CNCC1CN(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C14H17ClN2O/c15-13-3-1-10(2-4-13)7-17-8-11-5-16-6-12(9-17)14(11)18/h1-4,11-12,16H,5-9H2
InChIKeyBAXNRSKHJDHQLV-UHFFFAOYSA-N
MW264.76 g/mol
LogP1.56
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one

3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 82023869) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID82023869
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CNCC1CN(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C14H17ClN2O/c15-13-3-1-10(2-4-13)7-17-8-11-5-16-6-12(9-17)14(11)18/h1-4,11-12,16H,5-9H2
InChIKeyBAXNRSKHJDHQLV-UHFFFAOYSA-N
XLogP1.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-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 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 82023869) is 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one is O=C1C2CNCC1CN(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is BAXNRSKHJDHQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-13-3-1-10(2-4-13)7-17-8-11-5-16-6-12(9-17)14(11)18/h1-4,11-12,16H,5-9H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one?
3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 264.76 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 82023869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).