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

C27H26N2O2S — CID 26817098

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

(6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 26817098) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is (6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 26817098
• Molecular Formula: C27H26N2O2S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.17
• IUPAC Name: (6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)cc1
• InChI: InChI=1S/C27H26N2O2S/c1-17-10-12-18(13-11-17)26(31)29-21-8-5-4-7-19(21)28-20-15-27(2,3)16-22(30)24(20)25(29)23-9-6-14-32-23/h4-14,25,28H,15-16H2,1-3H3/t25-/m0/s1
• InChIKey: CHUMWJBCGUVNFZ-VWLOTQADSA-N
• XLogP: 6.51
• TPSA: 49.41 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	442.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 26817098) is (6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)cc1.

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

The InChIKey is CHUMWJBCGUVNFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-17-10-12-18(13-11-17)26(31)29-21-8-5-4-7-19(21)28-20-15-27(2,3)16-22(30)24(20)25(29)23-9-6-14-32-23/h4-14,25,28H,15-16H2,1-3H3/t25-/m0/s1.

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

(6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 442.58 g/mol, XLogP of 6.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 26817098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).