(5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione

C26H29FN4O5 — CID 31397414

About (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione

(5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 31397414) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
• PubChem CID: 31397414
• Molecular Formula: C26H29FN4O5
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.21
• IUPAC Name: (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
• SMILES: CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)CC2)c(F)c1
• InChI: InChI=1S/C26H29FN4O5/c1-17(32)18-4-6-21(20(27)14-18)30-10-8-29(9-11-30)16-31-24(33)26(2,28-25(31)34)19-5-7-22-23(15-19)36-13-3-12-35-22/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,28,34)/t26-/m1/s1
• InChIKey: AVPCBKDGYQEMCW-AREMUKBSSA-N
• XLogP: 2.74
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione (CID 31397414) is (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione is CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)CC2)c(F)c1.

What is the InChIKey of (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione?

The InChIKey is AVPCBKDGYQEMCW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-17(32)18-4-6-21(20(27)14-18)30-10-8-29(9-11-30)16-31-24(33)26(2,28-25(31)34)19-5-7-22-23(15-19)36-13-3-12-35-22/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,28,34)/t26-/m1/s1.

What are the key properties of (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione?

(5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 496.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 31397414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).