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

C29H30N2O3 — CID 17062420

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

6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062420) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17062420
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: 6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1c(OC)cccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(C)cc1)C2
• InChI: InChI=1S/C29H30N2O3/c1-4-34-29-21(8-7-11-26(29)33-3)28-27-24(30-22-9-5-6-10-23(22)31-28)16-20(17-25(27)32)19-14-12-18(2)13-15-19/h5-15,20,28,30-31H,4,16-17H2,1-3H3
• InChIKey: DDMFASGDRTXAKG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062420) is 6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1c(OC)cccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(C)cc1)C2.

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

The InChIKey is DDMFASGDRTXAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-4-34-29-21(8-7-11-26(29)33-3)28-27-24(30-22-9-5-6-10-23(22)31-28)16-20(17-25(27)32)19-14-12-18(2)13-15-19/h5-15,20,28,30-31H,4,16-17H2,1-3H3.

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

6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 454.57 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).