(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one

C19H18ClNO — CID 11404162

IUPAC(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1C[C@H]2CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2c1ccccc1
InChIInChI=1S/C19H18ClNO/c20-14-8-6-13(7-9-14)19-17-11-10-16(12-18(17)22)21(19)15-4-2-1-3-5-15/h1-9,16-17,19H,10-12H2/t16-,17+,19+/m1/s1
InChIKeyDLROUQFDCILAFG-AOIWGVFYSA-N
MW311.81 g/mol
LogP4.64
Rot. Bonds2

About (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one

(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 11404162) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID11404162
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1C[C@H]2CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2c1ccccc1
InChIInChI=1S/C19H18ClNO/c20-14-8-6-13(7-9-14)19-17-11-10-16(12-18(17)22)21(19)15-4-2-1-3-5-15/h1-9,16-17,19H,10-12H2/t16-,17+,19+/m1/s1
InChIKeyDLROUQFDCILAFG-AOIWGVFYSA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R,4R)-2,3-bis(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 102349087
(1R,3R,4R)-2,3-diphenyl-2-azabicyclo[2.2.2]octan-5-one
CID 15352461
3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612651
(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 53342321
(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 102491604
4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
CID 53342492
3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612679
3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612639
3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612634
3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612669
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one (CID 11404162) is (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one is O=C1C[C@H]2CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2c1ccccc1.
What is the InChIKey of (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is DLROUQFDCILAFG-AOIWGVFYSA-N. The full InChI is InChI=1S/C19H18ClNO/c20-14-8-6-13(7-9-14)19-17-11-10-16(12-18(17)22)21(19)15-4-2-1-3-5-15/h1-9,16-17,19H,10-12H2/t16-,17+,19+/m1/s1.
What are the key properties of (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 311.81 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 11404162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).