5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H25FN2O2S — CID 5083081

About 5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 5083081) has the molecular formula C27H25FN2O2S and a molecular weight of 460.57 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 5083081
• Molecular Formula: C27H25FN2O2S
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.16
• IUPAC Name: 5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)C=C2Nc3ccccc3N(C(=O)Cc3ccc(F)cc3)C(c3cccs3)C2C(=O)C1
• InChI: InChI=1S/C27H25FN2O2S/c1-27(2)15-20-25(22(31)16-27)26(23-8-5-13-33-23)30(21-7-4-3-6-19(21)29-20)24(32)14-17-9-11-18(28)12-10-17/h3-13,15,25-26,29H,14,16H2,1-2H3
• InChIKey: NLFPUZFMNRCNLL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 5083081) is 5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)C=C2Nc3ccccc3N(C(=O)Cc3ccc(F)cc3)C(c3cccs3)C2C(=O)C1.

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

The InChIKey is NLFPUZFMNRCNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2S/c1-27(2)15-20-25(22(31)16-27)26(23-8-5-13-33-23)30(21-7-4-3-6-19(21)29-20)24(32)14-17-9-11-18(28)12-10-17/h3-13,15,25-26,29H,14,16H2,1-2H3.

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

5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 460.57 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 5083081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).