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

C27H33N3O2 — CID 994241

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

(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 994241) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 994241
• Molecular Formula: C27H33N3O2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.26
• IUPAC Name: (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H33N3O2/c1-17(2)26(32)30-22-10-8-7-9-20(22)28-21-15-27(3,4)16-23(31)24(21)25(30)18-11-13-19(14-12-18)29(5)6/h7-14,17,25,28H,15-16H2,1-6H3/t25-/m1/s1
• InChIKey: QGINGTOFZBVZKJ-RUZDIDTESA-N
• XLogP: 5.55
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 994241) is (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is QGINGTOFZBVZKJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33N3O2/c1-17(2)26(32)30-22-10-8-7-9-20(22)28-21-15-27(3,4)16-23(31)24(21)25(30)18-11-13-19(14-12-18)29(5)6/h7-14,17,25,28H,15-16H2,1-6H3/t25-/m1/s1.

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

(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 431.58 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 994241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).