(6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C36H34N2O4 — CID 40733048

About (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40733048) has the molecular formula C36H34N2O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40733048
• Molecular Formula: C36H34N2O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.25
• IUPAC Name: (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1
• InChI: InChI=1S/C36H34N2O4/c1-3-21-42-33-16-10-7-13-28(33)35-34-30(22-26(23-32(34)39)24-17-19-27(41-2)20-18-24)37-29-14-8-9-15-31(29)38(35)36(40)25-11-5-4-6-12-25/h4-20,26,35,37H,3,21-23H2,1-2H3/t26-,35-/m1/s1
• InChIKey: MUBHCCUBTAOKDO-JXSYCYSGSA-N
• XLogP: 7.70
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40733048) is (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1.

What is the InChIKey of (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is MUBHCCUBTAOKDO-JXSYCYSGSA-N. The full InChI is InChI=1S/C36H34N2O4/c1-3-21-42-33-16-10-7-13-28(33)35-34-30(22-26(23-32(34)39)24-17-19-27(41-2)20-18-24)37-29-14-8-9-15-31(29)38(35)36(40)25-11-5-4-6-12-25/h4-20,26,35,37H,3,21-23H2,1-2H3/t26-,35-/m1/s1.

What are the key properties of (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 558.68 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40733048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).