9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C29H31N3O2 — CID 17065140

About 9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17065140) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17065140
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: 9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(N(C)C)cc1)C2
• InChI: InChI=1S/C29H31N3O2/c1-4-34-27-12-8-5-9-22(27)29-28-25(30-23-10-6-7-11-24(23)31-29)17-20(18-26(28)33)19-13-15-21(16-14-19)32(2)3/h5-16,20,29-31H,4,17-18H2,1-3H3
• InChIKey: UXCANVJYPGNGHH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 53.60 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	453.59
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17065140) is 9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(N(C)C)cc1)C2.

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

The InChIKey is UXCANVJYPGNGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-34-27-12-8-5-9-22(27)29-28-25(30-23-10-6-7-11-24(23)31-29)17-20(18-26(28)33)19-13-15-21(16-14-19)32(2)3/h5-16,20,29-31H,4,17-18H2,1-3H3.

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

9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 453.59 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17065140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).