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

C28H29N3O2 — CID 17065102

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

9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17065102) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17065102
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: 9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(C)COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccnc2)cc1
• InChI: InChI=1S/C28H29N3O2/c1-18(2)17-33-22-11-9-19(10-12-22)21-14-25-27(26(32)15-21)28(20-6-5-13-29-16-20)31-24-8-4-3-7-23(24)30-25/h3-13,16,18,21,28,30-31H,14-15,17H2,1-2H3
• InChIKey: DLUQIULSYSVAFW-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17065102) is 9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccnc2)cc1.

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

The InChIKey is DLUQIULSYSVAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18(2)17-33-22-11-9-19(10-12-22)21-14-25-27(26(32)15-21)28(20-6-5-13-29-16-20)31-24-8-4-3-7-23(24)30-25/h3-13,16,18,21,28,30-31H,14-15,17H2,1-2H3.

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

9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 439.56 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17065102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).