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

C25H25N3O2 — CID 6499276

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

9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 6499276) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 6499276
• Molecular Formula: C25H25N3O2
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.19
• IUPAC Name: 9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CN(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccco2)cc1
• InChI: InChI=1S/C25H25N3O2/c1-28(2)18-11-9-16(10-12-18)17-14-21-24(22(29)15-17)25(23-8-5-13-30-23)27-20-7-4-3-6-19(20)26-21/h3-13,17,25-27H,14-15H2,1-2H3
• InChIKey: UMIYXWUXIGYUBO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	5.33
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-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 6499276) is 9-[4-(dimethylamino)phenyl]-6-(furan-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-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CN(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccco2)cc1.

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

The InChIKey is UMIYXWUXIGYUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-28(2)18-11-9-16(10-12-18)17-14-21-24(22(29)15-17)25(23-8-5-13-30-23)27-20-7-4-3-6-19(20)26-21/h3-13,17,25-27H,14-15H2,1-2H3.

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

9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 399.49 g/mol, XLogP of 5.33, 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-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6499276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).