(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

C26H25FN4O2 — CID 93006927

About (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (PubChem CID 93006927) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
• PubChem CID: 93006927
• Molecular Formula: C26H25FN4O2
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.20
• IUPAC Name: (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
• SMILES: Cc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccccc3F)[C@H](C)C1)=Nc1ccccc1O2
• InChI: InChI=1S/C26H25FN4O2/c1-17-11-12-23-19(15-17)25(28-22-9-5-6-10-24(22)33-23)30-13-14-31(18(2)16-30)26(32)29-21-8-4-3-7-20(21)27/h3-12,15,18H,13-14,16H2,1-2H3,(H,29,32)/t18-/m1/s1
• InChIKey: GTQMSTAGWYHJJW-GOSISDBHSA-N
• XLogP: 5.56
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?

The IUPAC name of (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (CID 93006927) is (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?

The canonical SMILES for (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is Cc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccccc3F)[C@H](C)C1)=Nc1ccccc1O2.

What is the InChIKey of (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?

The InChIKey is GTQMSTAGWYHJJW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-17-11-12-23-19(15-17)25(28-22-9-5-6-10-24(22)33-23)30-13-14-31(18(2)16-30)26(32)29-21-8-4-3-7-20(21)27/h3-12,15,18H,13-14,16H2,1-2H3,(H,29,32)/t18-/m1/s1.

What are the key properties of (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?

(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 93006927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).