2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione

C25H24F4N6O5 — CID 148536427

About 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione

2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione (PubChem CID 148536427) has the molecular formula C25H24F4N6O5 and a molecular weight of 564.50 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
• PubChem CID: 148536427
• Molecular Formula: C25H24F4N6O5
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
• SMILES: Nc1ccc(-n2c(=O)n3n(c2=O)CCN(c2c(F)cc(N4C[C@H](CCC(=O)C(F)F)OC4=O)cc2F)CC3)cc1
• InChI: InChI=1S/C25H24F4N6O5/c26-18-11-16(32-13-17(40-25(32)39)5-6-20(36)22(28)29)12-19(27)21(18)31-7-9-33-23(37)35(24(38)34(33)10-8-31)15-3-1-14(30)2-4-15/h1-4,11-12,17,22H,5-10,13,30H2/t17-/m0/s1
• InChIKey: MRHQXMRXOIVJHL-KRWDZBQOSA-N
• XLogP: 2.12
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione?

The IUPAC name of 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione (CID 148536427) is 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione.

What is the SMILES notation for 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione?

The canonical SMILES for 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione is Nc1ccc(-n2c(=O)n3n(c2=O)CCN(c2c(F)cc(N4C[C@H](CCC(=O)C(F)F)OC4=O)cc2F)CC3)cc1.

What is the InChIKey of 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione?

The InChIKey is MRHQXMRXOIVJHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F4N6O5/c26-18-11-16(32-13-17(40-25(32)39)5-6-20(36)22(28)29)12-19(27)21(18)31-7-9-33-23(37)35(24(38)34(33)10-8-31)15-3-1-14(30)2-4-15/h1-4,11-12,17,22H,5-10,13,30H2/t17-/m0/s1.

What are the key properties of 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione?

2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione has a molecular weight of 564.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-7-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione is sourced from PubChem (CID 148536427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).