(1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one

C23H25NO3 — CID 101417104

IUPAC(1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)N1OC(=O)[C@@]2(C)O[C@@]2(c2ccccc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C23H25NO3/c1-21(2,3)24-19(16-15-17-11-7-5-8-12-17)23(18-13-9-6-10-14-18)22(4,27-23)20(25)26-24/h5-16,19H,1-4H3/b16-15+/t19-,22+,23-/m0/s1
InChIKeyMEJVQMGJFXZBPF-SKZIAAAQSA-N
MW363.46 g/mol
LogP4.33
Rot. Bonds3

About (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one

(1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one (PubChem CID 101417104) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one
PubChem CID101417104
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)N1OC(=O)[C@@]2(C)O[C@@]2(c2ccccc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C23H25NO3/c1-21(2,3)24-19(16-15-17-11-7-5-8-12-17)23(18-13-9-6-10-14-18)22(4,27-23)20(25)26-24/h5-16,19H,1-4H3/b16-15+/t19-,22+,23-/m0/s1
InChIKeyMEJVQMGJFXZBPF-SKZIAAAQSA-N
XLogP4.33
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one (CID 101417104) is (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one is CC(C)(C)N1OC(=O)[C@@]2(C)O[C@@]2(c2ccccc2)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is MEJVQMGJFXZBPF-SKZIAAAQSA-N. The full InChI is InChI=1S/C23H25NO3/c1-21(2,3)24-19(16-15-17-11-7-5-8-12-17)23(18-13-9-6-10-14-18)22(4,27-23)20(25)26-24/h5-16,19H,1-4H3/b16-15+/t19-,22+,23-/m0/s1.
What are the key properties of (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one?
(1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 363.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 101417104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).