(1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione

C25H19NO3 — CID 11188200

IUPAC(1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione
SMILESO=C1[C@@H]2C(=O)[C@](Cc3ccccc3)(C(=O)N1c1ccccc1)C2c1ccccc1
InChIInChI=1S/C25H19NO3/c27-22-20-21(18-12-6-2-7-13-18)25(22,16-17-10-4-1-5-11-17)24(29)26(23(20)28)19-14-8-3-9-15-19/h1-15,20-21H,16H2/t20-,21?,25+/m0/s1
InChIKeyYXFHXIODNBHWRI-FXVCHHALSA-N
MW381.43 g/mol
LogP3.77
Rot. Bonds4

About (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione

(1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione (PubChem CID 11188200) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione.

Molecular Properties

Compound Name(1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione
PubChem CID11188200
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name(1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione
SMILESO=C1[C@@H]2C(=O)[C@](Cc3ccccc3)(C(=O)N1c1ccccc1)C2c1ccccc1
InChIInChI=1S/C25H19NO3/c27-22-20-21(18-12-6-2-7-13-18)25(22,16-17-10-4-1-5-11-17)24(29)26(23(20)28)19-14-8-3-9-15-19/h1-15,20-21H,16H2/t20-,21?,25+/m0/s1
InChIKeyYXFHXIODNBHWRI-FXVCHHALSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione?
The IUPAC name of (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione (CID 11188200) is (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione.
What is the SMILES notation for (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione?
The canonical SMILES for (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione is O=C1[C@@H]2C(=O)[C@](Cc3ccccc3)(C(=O)N1c1ccccc1)C2c1ccccc1.
What is the InChIKey of (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione?
The InChIKey is YXFHXIODNBHWRI-FXVCHHALSA-N. The full InChI is InChI=1S/C25H19NO3/c27-22-20-21(18-12-6-2-7-13-18)25(22,16-17-10-4-1-5-11-17)24(29)26(23(20)28)19-14-8-3-9-15-19/h1-15,20-21H,16H2/t20-,21?,25+/m0/s1.
What are the key properties of (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione?
(1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione has a molecular weight of 381.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-benzyl-3,7-diphenyl-3-azabicyclo[3.1.1]heptane-2,4,6-trione is sourced from PubChem (CID 11188200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).