1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea

C17H22FN7O4 — CID 89083060

About 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea

1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea (PubChem CID 89083060) has the molecular formula C17H22FN7O4 and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
• PubChem CID: 89083060
• Molecular Formula: C17H22FN7O4
• Molecular Weight: 407.41 g/mol
• Exact Mass: 407.17
• IUPAC Name: 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
• SMILES: CCN(N)C(=O)NC[C@H]1CN(c2ccc(N3C=NN(C=O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C17H22FN7O4/c1-2-25(19)16(27)20-8-13-9-24(17(28)29-13)12-3-4-15(14(18)7-12)22-5-6-23(11-26)21-10-22/h3-4,7,10-11,13H,2,5-6,8-9,19H2,1H3,(H,20,27)/t13-/m0/s1
• InChIKey: ZCPDGRRYMTUKRE-ZDUSSCGKSA-N
• XLogP: 0.28
• TPSA: 123.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.41
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?

The IUPAC name of 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea (CID 89083060) is 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea.

What is the SMILES notation for 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?

The canonical SMILES for 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea is CCN(N)C(=O)NC[C@H]1CN(c2ccc(N3C=NN(C=O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?

The InChIKey is ZCPDGRRYMTUKRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22FN7O4/c1-2-25(19)16(27)20-8-13-9-24(17(28)29-13)12-3-4-15(14(18)7-12)22-5-6-23(11-26)21-10-22/h3-4,7,10-11,13H,2,5-6,8-9,19H2,1H3,(H,20,27)/t13-/m0/s1.

What are the key properties of 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?

1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea has a molecular weight of 407.41 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea is sourced from PubChem (CID 89083060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).