[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite

C23H23FN4O5P+ — CID 155736628

About [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite

[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite (PubChem CID 155736628) has the molecular formula C23H23FN4O5P+ and a molecular weight of 485.43 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite
• PubChem CID: 155736628
• Molecular Formula: C23H23FN4O5P+
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.14
• IUPAC Name: [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite
• SMILES: COP(O)OC[n+]1cccc(-c2cc(Cc3ccc(OCc4cccc(F)c4)nc3)no2)c1N
• InChI: InChI=1S/C23H22FN4O5P/c1-30-34(29)32-15-28-9-3-6-20(23(28)25)21-12-19(27-33-21)11-16-7-8-22(26-13-16)31-14-17-4-2-5-18(24)10-17/h2-10,12-13,25,29H,11,14-15H2,1H3/p+1
• InChIKey: KGVWRKZRDYBREO-UHFFFAOYSA-O
• XLogP: 3.75
• TPSA: 116.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite?

The IUPAC name of [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite (CID 155736628) is [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite.

What is the SMILES notation for [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite?

The canonical SMILES for [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite is COP(O)OC[n+]1cccc(-c2cc(Cc3ccc(OCc4cccc(F)c4)nc3)no2)c1N.

What is the InChIKey of [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite?

The InChIKey is KGVWRKZRDYBREO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FN4O5P/c1-30-34(29)32-15-28-9-3-6-20(23(28)25)21-12-19(27-33-21)11-16-7-8-22(26-13-16)31-14-17-4-2-5-18(24)10-17/h2-10,12-13,25,29H,11,14-15H2,1H3/p+1.

What are the key properties of [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite?

[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite has a molecular weight of 485.43 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite is sourced from PubChem (CID 155736628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).