5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H26N2O3 — CID 2864905

About 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2864905) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2864905
• Molecular Formula: C27H26N2O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.19
• IUPAC Name: 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)o1
• InChI: InChI=1S/C27H26N2O3/c1-17-13-14-23(32-17)25-24-20(15-27(2,3)16-22(24)30)28-19-11-7-8-12-21(19)29(25)26(31)18-9-5-4-6-10-18/h4-14,25,28H,15-16H2,1-3H3
• InChIKey: YXYXZFJSIGFFCZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2864905) is 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)o1.

What is the InChIKey of 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is YXYXZFJSIGFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-17-13-14-23(32-17)25-24-20(15-27(2,3)16-22(24)30)28-19-11-7-8-12-21(19)29(25)26(31)18-9-5-4-6-10-18/h4-14,25,28H,15-16H2,1-3H3.

What are the key properties of 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 426.52 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2864905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).