(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C36H28N2O3 — CID 40736387

IUPAC(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C(c1ccccc1)N1c2ccccc2N2C(=O)[C@@H](Oc3ccccc3)[C@@]2(c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C36H28N2O3/c39-34(27-17-7-2-8-18-27)37-30-23-13-14-24-31(30)38-35(40)33(41-29-21-11-4-12-22-29)36(38,28-19-9-3-10-20-28)25-32(37)26-15-5-1-6-16-26/h1-24,32-33H,25H2/t32-,33-,36+/m1/s1
InChIKeyOEZPKJJGAMUJCR-CQXVEOKZSA-N
MW536.63 g/mol
LogP7.17
Rot. Bonds5

About (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 40736387) has the molecular formula C36H28N2O3 and a molecular weight of 536.63 g/mol. Its IUPAC name is (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID40736387
Molecular FormulaC36H28N2O3
Molecular Weight536.63 g/mol
Exact Mass536.21
IUPAC Name(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C(c1ccccc1)N1c2ccccc2N2C(=O)[C@@H](Oc3ccccc3)[C@@]2(c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C36H28N2O3/c39-34(27-17-7-2-8-18-27)37-30-23-13-14-24-31(30)38-35(40)33(41-29-21-11-4-12-22-29)36(38,28-19-9-3-10-20-28)25-32(37)26-15-5-1-6-16-26/h1-24,32-33H,25H2/t32-,33-,36+/m1/s1
InChIKeyOEZPKJJGAMUJCR-CQXVEOKZSA-N
XLogP7.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one 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 (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 40736387) is (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is O=C(c1ccccc1)N1c2ccccc2N2C(=O)[C@@H](Oc3ccccc3)[C@@]2(c2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is OEZPKJJGAMUJCR-CQXVEOKZSA-N. The full InChI is InChI=1S/C36H28N2O3/c39-34(27-17-7-2-8-18-27)37-30-23-13-14-24-31(30)38-35(40)33(41-29-21-11-4-12-22-29)36(38,28-19-9-3-10-20-28)25-32(37)26-15-5-1-6-16-26/h1-24,32-33H,25H2/t32-,33-,36+/m1/s1.
What are the key properties of (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 536.63 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 40736387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).