9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H25N3O3 — CID 6499278

About 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 6499278) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 6499278
• Molecular Formula: C26H25N3O3
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.19
• IUPAC Name: 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccnc2)c1
• InChI: InChI=1S/C26H25N3O3/c1-31-18-9-10-24(32-2)19(14-18)17-12-22-25(23(30)13-17)26(16-6-5-11-27-15-16)29-21-8-4-3-7-20(21)28-22/h3-11,14-15,17,26,28-29H,12-13H2,1-2H3
• InChIKey: YLNXEHYCYXBHDD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 6499278) is 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccnc2)c1.

What is the InChIKey of 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is YLNXEHYCYXBHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-31-18-9-10-24(32-2)19(14-18)17-12-22-25(23(30)13-17)26(16-6-5-11-27-15-16)29-21-8-4-3-7-20(21)28-22/h3-11,14-15,17,26,28-29H,12-13H2,1-2H3.

What are the key properties of 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 427.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,5-dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6499278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).