(3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one

C23H27NO2 — CID 24806581

IUPAC(3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
SMILESCC1(C)C[C@H](Cc2ccccc2)CN2C(=O)[C@@H](OCc3ccccc3)[C@H]21
InChIInChI=1S/C23H27NO2/c1-23(2)14-19(13-17-9-5-3-6-10-17)15-24-21(23)20(22(24)25)26-16-18-11-7-4-8-12-18/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyFECYTZDIUFNJOB-ACRUOGEOSA-N
MW349.47 g/mol
LogP4.07
Rot. Bonds5

About (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one

(3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 24806581) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
PubChem CID24806581
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
SMILESCC1(C)C[C@H](Cc2ccccc2)CN2C(=O)[C@@H](OCc3ccccc3)[C@H]21
InChIInChI=1S/C23H27NO2/c1-23(2)14-19(13-17-9-5-3-6-10-17)15-24-21(23)20(22(24)25)26-16-18-11-7-4-8-12-18/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyFECYTZDIUFNJOB-ACRUOGEOSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one (CID 24806581) is (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one is CC1(C)C[C@H](Cc2ccccc2)CN2C(=O)[C@@H](OCc3ccccc3)[C@H]21.
What is the InChIKey of (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is FECYTZDIUFNJOB-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H27NO2/c1-23(2)14-19(13-17-9-5-3-6-10-17)15-24-21(23)20(22(24)25)26-16-18-11-7-4-8-12-18/h3-12,19-21H,13-16H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
(3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 349.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S)-3-benzyl-5,5-dimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 24806581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).