4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol

C22H36FN7O4 — CID 142093051

About 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol

4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol (PubChem CID 142093051) has the molecular formula C22H36FN7O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol.

Molecular Properties

• Compound Name: 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol
• PubChem CID: 142093051
• Molecular Formula: C22H36FN7O4
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.28
• IUPAC Name: 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol
• SMILES: CCN(C)CCO.N/C=C\N(N)CC1CN(c2ccc(N3CCN(C=O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C17H23FN6O3.C5H13NO/c18-15-9-13(1-2-16(15)22-7-5-21(12-25)6-8-22)24-11-14(27-17(24)26)10-23(20)4-3-19;1-3-6(2)4-5-7/h1-4,9,12,14H,5-8,10-11,19-20H2;7H,3-5H2,1-2H3/b4-3-
• InChIKey: DFTWXYURWWDTLX-LNKPDPKZSA-N
• XLogP: -0.03
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	-0.03
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': '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 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol?

The IUPAC name of 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol (CID 142093051) is 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol.

What is the SMILES notation for 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol?

The canonical SMILES for 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol is CCN(C)CCO.N/C=C\N(N)CC1CN(c2ccc(N3CCN(C=O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol?

The InChIKey is DFTWXYURWWDTLX-LNKPDPKZSA-N. The full InChI is InChI=1S/C17H23FN6O3.C5H13NO/c18-15-9-13(1-2-16(15)22-7-5-21(12-25)6-8-22)24-11-14(27-17(24)26)10-23(20)4-3-19;1-3-6(2)4-5-7/h1-4,9,12,14H,5-8,10-11,19-20H2;7H,3-5H2,1-2H3/b4-3-;.

What are the key properties of 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol?

4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol has a molecular weight of 481.57 g/mol, XLogP of -0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol is sourced from PubChem (CID 142093051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).