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

C36H27ClN2O3 — CID 6566413

IUPAC(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-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]1c1ccc(Cl)cc1
InChIInChI=1S/C36H27ClN2O3/c37-28-22-20-25(21-23-28)32-24-36(27-14-6-2-7-15-27)33(42-29-16-8-3-9-17-29)35(41)39(36)31-19-11-10-18-30(31)38(32)34(40)26-12-4-1-5-13-26/h1-23,32-33H,24H2/t32-,33+,36+/m1/s1
InChIKeyWUUGIPDFEPDLHJ-MENXEMIHSA-N
MW571.08 g/mol
LogP7.82
Rot. Bonds5

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

(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 6566413) has the molecular formula C36H27ClN2O3 and a molecular weight of 571.08 g/mol. Its IUPAC name is (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID6566413
Molecular FormulaC36H27ClN2O3
Molecular Weight571.08 g/mol
Exact Mass570.17
IUPAC Name(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-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]1c1ccc(Cl)cc1
InChIInChI=1S/C36H27ClN2O3/c37-28-22-20-25(21-23-28)32-24-36(27-14-6-2-7-15-27)33(42-29-16-8-3-9-17-29)35(41)39(36)31-19-11-10-18-30(31)38(32)34(40)26-12-4-1-5-13-26/h1-23,32-33H,24H2/t32-,33+,36+/m1/s1
InChIKeyWUUGIPDFEPDLHJ-MENXEMIHSA-N
XLogP7.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 6566413) is (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-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]1c1ccc(Cl)cc1.
What is the InChIKey of (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is WUUGIPDFEPDLHJ-MENXEMIHSA-N. The full InChI is InChI=1S/C36H27ClN2O3/c37-28-22-20-25(21-23-28)32-24-36(27-14-6-2-7-15-27)33(42-29-16-8-3-9-17-29)35(41)39(36)31-19-11-10-18-30(31)38(32)34(40)26-12-4-1-5-13-26/h1-23,32-33H,24H2/t32-,33+,36+/m1/s1.
What are the key properties of (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 571.08 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 6566413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).