[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone

C23H28N2O2 — CID 98193938

IUPAC[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2[C@H]3CC[C@H]2CN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C23H28N2O2/c1-17(2)27-22-12-8-19(9-13-22)23(26)25-20-10-11-21(25)16-24(15-20)14-18-6-4-3-5-7-18/h3-9,12-13,17,20-21H,10-11,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyCJOAWQVNOIFJQE-SFTDATJTSA-N
MW364.49 g/mol
LogP3.96
Rot. Bonds5

About [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone

[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 98193938) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID98193938
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2[C@H]3CC[C@H]2CN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C23H28N2O2/c1-17(2)27-22-12-8-19(9-13-22)23(26)25-20-10-11-21(25)16-24(15-20)14-18-6-4-3-5-7-18/h3-9,12-13,17,20-21H,10-11,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyCJOAWQVNOIFJQE-SFTDATJTSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 11134584
[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 171678486
(4-propan-2-yloxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70738267
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-(4-propan-2-yloxyphenyl)methanone
CID 71795929
1-benzyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43925293
(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one
CID 98193939
(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129416336
2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684643
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 133115023
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-propan-2-yloxybenzamide
CID 16919284

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone (CID 98193938) is [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)N2[C@H]3CC[C@H]2CN(Cc2ccccc2)C3)cc1.
What is the InChIKey of [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is CJOAWQVNOIFJQE-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-17(2)27-22-12-8-19(9-13-22)23(26)25-20-10-11-21(25)16-24(15-20)14-18-6-4-3-5-7-18/h3-9,12-13,17,20-21H,10-11,14-16H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone?
[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 364.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 98193938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).