(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one

C20H19Cl2NO — CID 23376315

IUPAC(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@H]1[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO/c21-14-8-4-12(5-9-14)18-16-2-1-3-17(20(16)24)19(23-18)13-6-10-15(22)11-7-13/h4-11,16-19,23H,1-3H2/t16-,17-,18-,19+/m0/s1
InChIKeyPORVTVGCOCXZTB-CADBVGFASA-N
MW360.28 g/mol
LogP5.36
Rot. Bonds2

About (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one

(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 23376315) has the molecular formula C20H19Cl2NO and a molecular weight of 360.28 g/mol. Its IUPAC name is (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID23376315
Molecular FormulaC20H19Cl2NO
Molecular Weight360.28 g/mol
Exact Mass359.08
IUPAC Name(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@H]1[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO/c21-14-8-4-12(5-9-14)18-16-2-1-3-17(20(16)24)19(23-18)13-6-10-15(22)11-7-13/h4-11,16-19,23H,1-3H2/t16-,17-,18-,19+/m0/s1
InChIKeyPORVTVGCOCXZTB-CADBVGFASA-N
XLogP5.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 91327532
2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 4050078
(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
CID 7329764
(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
cis-(1R,2R)-2-(4-chlorophenyl)cyclopentan-1-amine
CID 11095547
2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
CID 46878944
2-(4-chlorophenyl)cyclopentan-1-amine;hydrochloride
CID 21319672
(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 71473110
5,6-bis(4-chlorophenyl)piperazin-2-one
CID 78034573
N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
CID 46880793
trans-(1S,2R)-2-(4-chlorophenyl)cyclohexan-1-ol
CID 94503733

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one (CID 23376315) is (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one is O=C1[C@H]2CCC[C@H]1[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is PORVTVGCOCXZTB-CADBVGFASA-N. The full InChI is InChI=1S/C20H19Cl2NO/c21-14-8-4-12(5-9-14)18-16-2-1-3-17(20(16)24)19(23-18)13-6-10-15(22)11-7-13/h4-11,16-19,23H,1-3H2/t16-,17-,18-,19+/m0/s1.
What are the key properties of (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one?
(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 360.28 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 23376315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).