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

C28H29N3O2 — CID 17062287

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

9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062287) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17062287
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: 9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(N(C)C)cc2)C3)c1
• InChI: InChI=1S/C28H29N3O2/c1-31(2)21-13-11-18(12-14-21)20-16-25-27(26(32)17-20)28(19-7-6-8-22(15-19)33-3)30-24-10-5-4-9-23(24)29-25/h4-15,20,28-30H,16-17H2,1-3H3
• InChIKey: YZZLFXQXKMUDBM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.74
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-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062287) is 9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(N(C)C)cc2)C3)c1.

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

The InChIKey is YZZLFXQXKMUDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-31(2)21-13-11-18(12-14-21)20-16-25-27(26(32)17-20)28(19-7-6-8-22(15-19)33-3)30-24-10-5-4-9-23(24)29-25/h4-15,20,28-30H,16-17H2,1-3H3.

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

9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 439.56 g/mol, XLogP of 5.74, 4 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-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).