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

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Related Compounds

3-[(4-chlorophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 82023895
3-(chloromethyl)-1-[(4-chlorophenyl)methyl]azetidine
CID 130531127
3-[(4-chlorophenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane
CID 87480861
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042179
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
5-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazole
CID 134073320
4-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 95557007
3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 178122769
(1R,9S)-11-[(4-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670159
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035

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).