6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C32H36N2O4 — CID 17063831

About 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063831) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17063831
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc(OC)c2OCCC)cc1
• InChI: InChI=1S/C32H36N2O4/c1-4-17-37-23-15-13-21(14-16-23)22-19-27-30(28(35)20-22)31(34-26-11-7-6-10-25(26)33-27)24-9-8-12-29(36-3)32(24)38-18-5-2/h6-16,22,31,33-34H,4-5,17-20H2,1-3H3
• InChIKey: MGUSJZIONPOQBK-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063831) is 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc(OC)c2OCCC)cc1.

What is the InChIKey of 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is MGUSJZIONPOQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-4-17-37-23-15-13-21(14-16-23)22-19-27-30(28(35)20-22)31(34-26-11-7-6-10-25(26)33-27)24-9-8-12-29(36-3)32(24)38-18-5-2/h6-16,22,31,33-34H,4-5,17-20H2,1-3H3.

What are the key properties of 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 512.65 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).