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

C28H28ClN3O2 — CID 17063378

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

6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063378) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17063378
• Molecular Formula: C28H28ClN3O2
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.19
• IUPAC Name: 6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(N(C)C)cc2)C3)cc1Cl
• InChI: InChI=1S/C28H28ClN3O2/c1-32(2)20-11-8-17(9-12-20)19-15-24-27(25(33)16-19)28(18-10-13-26(34-3)21(29)14-18)31-23-7-5-4-6-22(23)30-24/h4-14,19,28,30-31H,15-16H2,1-3H3
• InChIKey: SQGAUGSMYIDXPU-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	6.39
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 6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063378) is 6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(N(C)C)cc2)C3)cc1Cl.

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

The InChIKey is SQGAUGSMYIDXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-32(2)20-11-8-17(9-12-20)19-15-24-27(25(33)16-19)28(18-10-13-26(34-3)21(29)14-18)31-23-7-5-4-6-22(23)30-24/h4-14,19,28,30-31H,15-16H2,1-3H3.

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

6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 474.00 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).