N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane

C27H41FN8O3 — CID 168962508

About N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane

N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane (PubChem CID 168962508) has the molecular formula C27H41FN8O3 and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane.

Molecular Properties

• Compound Name: N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
• PubChem CID: 168962508
• Molecular Formula: C27H41FN8O3
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.33
• IUPAC Name: N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
• SMILES: CC.CCN(CC)CCCN(N)/N=C(\N)c1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)cn1
• InChI: InChI=1S/C25H35FN8O3.C2H6/c1-4-32(5-2)11-6-12-34(28)31-24(27)23-10-7-18(14-30-23)21-9-8-19(13-22(21)26)33-16-20(37-25(33)36)15-29-17(3)35;1-2/h7-10,13-14,20H,4-6,11-12,15-16,28H2,1-3H3,(H2,27,31)(H,29,35);1-2H3
• InChIKey: JSQVJIIMAYYMPT-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 142.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane?

The IUPAC name of N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane (CID 168962508) is N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane.

What is the SMILES notation for N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane?

The canonical SMILES for N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane is CC.CCN(CC)CCCN(N)/N=C(\N)c1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)cn1.

What is the InChIKey of N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane?

The InChIKey is JSQVJIIMAYYMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN8O3.C2H6/c1-4-32(5-2)11-6-12-34(28)31-24(27)23-10-7-18(14-30-23)21-9-8-19(13-22(21)26)33-16-20(37-25(33)36)15-29-17(3)35;1-2/h7-10,13-14,20H,4-6,11-12,15-16,28H2,1-3H3,(H2,27,31)(H,29,35);1-2H3.

What are the key properties of N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane?

N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane has a molecular weight of 544.68 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[6-[(Z)-N'-[amino-[3-(diethylamino)propyl]amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane is sourced from PubChem (CID 168962508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).