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

C26H27N3O2 — CID 17061407

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

9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061407) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17061407
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: 9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(N(C)C)cc2)C3)o1
• InChI: InChI=1S/C26H27N3O2/c1-16-8-13-24(31-16)26-25-22(27-20-6-4-5-7-21(20)28-26)14-18(15-23(25)30)17-9-11-19(12-10-17)29(2)3/h4-13,18,26-28H,14-15H2,1-3H3
• InChIKey: DNRUGAGOAXDBBS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.63
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-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061407) is 9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(N(C)C)cc2)C3)o1.

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

The InChIKey is DNRUGAGOAXDBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-16-8-13-24(31-16)26-25-22(27-20-6-4-5-7-21(20)28-26)14-18(15-23(25)30)17-9-11-19(12-10-17)29(2)3/h4-13,18,26-28H,14-15H2,1-3H3.

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

9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 413.52 g/mol, XLogP of 5.63, 3 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-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).