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

C27H28ClN3O — CID 175653156

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

9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride (PubChem CID 175653156) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
• PubChem CID: 175653156
• Molecular Formula: C27H28ClN3O
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.19
• IUPAC Name: 9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
• SMILES: CN(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2)cc1.Cl
• InChI: InChI=1S/C27H27N3O.ClH/c1-30(2)21-14-12-18(13-15-21)20-16-24-26(25(31)17-20)27(19-8-4-3-5-9-19)29-23-11-7-6-10-22(23)28-24;/h3-15,20,27-29H,16-17H2,1-2H3;1H
• InChIKey: QBMZHBGTOVPCPQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?

The IUPAC name of 9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride (CID 175653156) is 9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride.

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

The canonical SMILES for 9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride is CN(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2)cc1.Cl.

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

The InChIKey is QBMZHBGTOVPCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O.ClH/c1-30(2)21-14-12-18(13-15-21)20-16-24-26(25(31)17-20)27(19-8-4-3-5-9-19)29-23-11-7-6-10-22(23)28-24;/h3-15,20,27-29H,16-17H2,1-2H3;1H.

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

9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride has a molecular weight of 445.99 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride is sourced from PubChem (CID 175653156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).