[2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C23H27FN8O5 — CID 126562097

About [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126562097) has the molecular formula C23H27FN8O5 and a molecular weight of 514.52 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

• Compound Name: [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• PubChem CID: 126562097
• Molecular Formula: C23H27FN8O5
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.21
• IUPAC Name: [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• SMILES: NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCN4CCOC4=O)CC3)nc2)c1F
• InChI: InChI=1S/C23H27FN8O5/c24-19-15(14-36-22(33)29-20(25)26)2-1-3-18(19)16-12-27-21(28-13-16)31-6-4-17(5-7-31)30-37-11-9-32-8-10-35-23(32)34/h1-3,12-13H,4-11,14H2,(H4,25,26,29,33)
• InChIKey: PUTAIJKBOOTOIC-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 170.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The IUPAC name of [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126562097) is [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

What is the SMILES notation for [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The canonical SMILES for [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCN4CCOC4=O)CC3)nc2)c1F.

What is the InChIKey of [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The InChIKey is PUTAIJKBOOTOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O5/c24-19-15(14-36-22(33)29-20(25)26)2-1-3-18(19)16-12-27-21(28-13-16)31-6-4-17(5-7-31)30-37-11-9-32-8-10-35-23(32)34/h1-3,12-13H,4-11,14H2,(H4,25,26,29,33).

What are the key properties of [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

[2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 514.52 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126562097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).