(6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one

C24H19NO2 — CID 56838158

IUPAC(6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one
SMILESC[C@@H]1N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@]12c1ccccc1
InChIInChI=1S/C24H19NO2/c1-17-24(20-15-9-4-10-16-20)25(17)23(26)21(18-11-5-2-6-12-18)22(27-24)19-13-7-3-8-14-19/h2-17H,1H3/t17-,24+,25?/m0/s1
InChIKeyRHXZFIVODLGXKB-JFZGJZRKSA-N
MW353.42 g/mol
LogP4.67
Rot. Bonds3

About (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one

(6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 56838158) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one
PubChem CID56838158
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name(6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one
SMILESC[C@@H]1N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@]12c1ccccc1
InChIInChI=1S/C24H19NO2/c1-17-24(20-15-9-4-10-16-20)25(17)23(26)21(18-11-5-2-6-12-18)22(27-24)19-13-7-3-8-14-19/h2-17H,1H3/t17-,24+,25?/m0/s1
InChIKeyRHXZFIVODLGXKB-JFZGJZRKSA-N
XLogP4.67
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one (CID 56838158) is (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one is C[C@@H]1N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@]12c1ccccc1.
What is the InChIKey of (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is RHXZFIVODLGXKB-JFZGJZRKSA-N. The full InChI is InChI=1S/C24H19NO2/c1-17-24(20-15-9-4-10-16-20)25(17)23(26)21(18-11-5-2-6-12-18)22(27-24)19-13-7-3-8-14-19/h2-17H,1H3/t17-,24+,25?/m0/s1.
What are the key properties of (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one?
(6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 353.42 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 56838158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).