(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one

C18H17NO2 — CID 101377362

IUPAC(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
SMILESO=C1C[C@@H]2O[C@@H]2[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H17NO2/c20-16-11-15-18(21-15)17(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-10,15,17-18H,11-12H2/t15-,17+,18-/m0/s1
InChIKeyCJTQHDSCAGIVFZ-JQHSSLGASA-N
MW279.34 g/mol
LogP2.93
Rot. Bonds3

About (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one

(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one (PubChem CID 101377362) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one.

Molecular Properties

Compound Name(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
PubChem CID101377362
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
SMILESO=C1C[C@@H]2O[C@@H]2[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H17NO2/c20-16-11-15-18(21-15)17(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-10,15,17-18H,11-12H2/t15-,17+,18-/m0/s1
InChIKeyCJTQHDSCAGIVFZ-JQHSSLGASA-N
XLogP2.93
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
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ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The IUPAC name of (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one (CID 101377362) is (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one.
What is the SMILES notation for (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The canonical SMILES for (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one is O=C1C[C@@H]2O[C@@H]2[C@@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
The InChIKey is CJTQHDSCAGIVFZ-JQHSSLGASA-N. The full InChI is InChI=1S/C18H17NO2/c20-16-11-15-18(21-15)17(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-10,15,17-18H,11-12H2/t15-,17+,18-/m0/s1.
What are the key properties of (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one?
(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one has a molecular weight of 279.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one is sourced from PubChem (CID 101377362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).