(3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate

C23H26F3N7O4 — CID 143785336

About (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate

(3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate (PubChem CID 143785336) has the molecular formula C23H26F3N7O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate.

Molecular Properties

• Compound Name: (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate
• PubChem CID: 143785336
• Molecular Formula: C23H26F3N7O4
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.20
• IUPAC Name: (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate
• SMILES: N/C=C\N(N)C[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Oc4cccc(F)c4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H26F3N7O4/c24-15-2-1-3-17(10-15)36-23(35)33-9-8-30(7-5-29-33)21-19(25)11-16(12-20(21)26)32-14-18(37-22(32)34)13-31(28)6-4-27/h1-4,6,10-12,18,29H,5,7-9,13-14,27-28H2/b6-4-/t18-/m0/s1
• InChIKey: UPHGIDTWNAASTI-SUZKBHRPSA-N
• XLogP: 1.86
• TPSA: 129.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate?

The IUPAC name of (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate (CID 143785336) is (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate.

What is the SMILES notation for (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate?

The canonical SMILES for (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate is N/C=C\N(N)C[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Oc4cccc(F)c4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate?

The InChIKey is UPHGIDTWNAASTI-SUZKBHRPSA-N. The full InChI is InChI=1S/C23H26F3N7O4/c24-15-2-1-3-17(10-15)36-23(35)33-9-8-30(7-5-29-33)21-19(25)11-16(12-20(21)26)32-14-18(37-22(32)34)13-31(28)6-4-27/h1-4,6,10-12,18,29H,5,7-9,13-14,27-28H2/b6-4-/t18-/m0/s1.

What are the key properties of (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate?

(3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate has a molecular weight of 521.50 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl) 5-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carboxylate is sourced from PubChem (CID 143785336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).