(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one

C23H28N2O — CID 98193939

IUPAC(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1[C@@H]2CC[C@@H]1CN(Cc1ccccc1)C2)c1ccccc1
InChIInChI=1S/C23H28N2O/c1-2-22(19-11-7-4-8-12-19)23(26)25-20-13-14-21(25)17-24(16-20)15-18-9-5-3-6-10-18/h3-12,20-22H,2,13-17H2,1H3/t20-,21-,22+/m1/s1
InChIKeyCIFIUKWHRADVGO-VSKRKVRLSA-N
MW348.49 g/mol
LogP4.06
Rot. Bonds5

About (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one

(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one (PubChem CID 98193939) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one
PubChem CID98193939
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1[C@@H]2CC[C@@H]1CN(Cc1ccccc1)C2)c1ccccc1
InChIInChI=1S/C23H28N2O/c1-2-22(19-11-7-4-8-12-19)23(26)25-20-13-14-21(25)17-24(16-20)15-18-9-5-3-6-10-18/h3-12,20-22H,2,13-17H2,1H3/t20-,21-,22+/m1/s1
InChIKeyCIFIUKWHRADVGO-VSKRKVRLSA-N
XLogP4.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one
CID 124822959
1-(2,6-dimethylpiperidin-1-yl)-2-phenylbutan-1-one
CID 5143900
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
CID 98193938
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
CID 170701764
(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658630
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one
CID 129352862
N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 11134584
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one (CID 98193939) is (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1[C@@H]2CC[C@@H]1CN(Cc1ccccc1)C2)c1ccccc1.
What is the InChIKey of (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one?
The InChIKey is CIFIUKWHRADVGO-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H28N2O/c1-2-22(19-11-7-4-8-12-19)23(26)25-20-13-14-21(25)17-24(16-20)15-18-9-5-3-6-10-18/h3-12,20-22H,2,13-17H2,1H3/t20-,21-,22+/m1/s1.
What are the key properties of (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one?
(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one has a molecular weight of 348.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 98193939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).