(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

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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).