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

C25H26F2N6O5 — CID 157419259

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

2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione (PubChem CID 157419259) has the molecular formula C25H26F2N6O5 and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-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-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
• PubChem CID: 157419259
• Molecular Formula: C25H26F2N6O5
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
• SMILES: CC(=O)CC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)n(-c5ccc(N)cc5)c(=O)n4CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H26F2N6O5/c1-15(34)2-7-19-14-30(25(37)38-19)18-12-20(26)22(21(27)13-18)29-8-10-31-23(35)33(24(36)32(31)11-9-29)17-5-3-16(28)4-6-17/h3-6,12-13,19H,2,7-11,14,28H2,1H3/t19-/m0/s1
• InChIKey: BPFGCKVNZSNQKA-IBGZPJMESA-N
• XLogP: 1.88
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	1.88
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-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-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-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione (CID 157419259) is 2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-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-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-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-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione is CC(=O)CC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)n(-c5ccc(N)cc5)c(=O)n4CC3)c(F)c2)C(=O)O1.

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

The InChIKey is BPFGCKVNZSNQKA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26F2N6O5/c1-15(34)2-7-19-14-30(25(37)38-19)18-12-20(26)22(21(27)13-18)29-8-10-31-23(35)33(24(36)32(31)11-9-29)17-5-3-16(28)4-6-17/h3-6,12-13,19H,2,7-11,14,28H2,1H3/t19-/m0/s1.

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

2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione has a molecular weight of 528.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione is sourced from PubChem (CID 157419259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).