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

C25H28N2O2 — CID 16645919

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

9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 16645919) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 16645919
• Molecular Formula: C25H28N2O2
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.22
• IUPAC Name: 9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
• InChI: InChI=1S/C25H28N2O2/c1-16(2)24(29)27-20-13-9-8-12-18(20)26-19-14-25(3,4)15-21(28)22(19)23(27)17-10-6-5-7-11-17/h5-13,16,23,26H,14-15H2,1-4H3
• InChIKey: RIMQJJWQKLWGME-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 16645919) is 9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1.

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

The InChIKey is RIMQJJWQKLWGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16(2)24(29)27-20-13-9-8-12-18(20)26-19-14-25(3,4)15-21(28)22(19)23(27)17-10-6-5-7-11-17/h5-13,16,23,26H,14-15H2,1-4H3.

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

9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 388.51 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 16645919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).