(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C29H30N2O3 — CID 7088172

About (6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7088172) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 7088172
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: (6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1
• InChI: InChI=1S/C29H30N2O3/c1-3-16-34-23-14-10-20(11-15-23)29-28-26(30-24-6-4-5-7-25(24)31-29)17-21(18-27(28)32)19-8-12-22(33-2)13-9-19/h4-15,21,29-31H,3,16-18H2,1-2H3/t21-,29-/m1/s1
• InChIKey: VSNYRUACCDHCIS-ONOMSOESSA-N
• XLogP: 6.46
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7088172) is (6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1.

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

The InChIKey is VSNYRUACCDHCIS-ONOMSOESSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-3-16-34-23-14-10-20(11-15-23)29-28-26(30-24-6-4-5-7-25(24)31-29)17-21(18-27(28)32)19-8-12-22(33-2)13-9-19/h4-15,21,29-31H,3,16-18H2,1-2H3/t21-,29-/m1/s1.

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

(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 454.57 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7088172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).