[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

C24H24FN3O5P+ — CID 159642091

IUPAC[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(CCc4cccc(F)c4)cc3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C24H23FN3O5P/c25-20-4-1-3-18(13-20)9-6-17-7-10-19(11-8-17)14-21-15-23(33-27-21)22-5-2-12-28(24(22)26)16-32-34(29,30)31/h1-5,7-8,10-13,15,26H,6,9,14,16H2,(H2,29,30,31)/p+1
InChIKeyMQMHNVNZPNOKBO-UHFFFAOYSA-O
MW484.44 g/mol
LogP3.79
Rot. Bonds9

About [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 159642091) has the molecular formula C24H24FN3O5P+ and a molecular weight of 484.44 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
PubChem CID159642091
Molecular FormulaC24H24FN3O5P+
Molecular Weight484.44 g/mol
Exact Mass484.14
IUPAC Name[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(CCc4cccc(F)c4)cc3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C24H23FN3O5P/c25-20-4-1-3-18(13-20)9-6-17-7-10-19(11-8-17)14-21-15-23(33-27-21)22-5-2-12-28(24(22)26)16-32-34(29,30)31/h1-5,7-8,10-13,15,26H,6,9,14,16H2,(H2,29,30,31)/p+1
InChIKeyMQMHNVNZPNOKBO-UHFFFAOYSA-O
XLogP3.79
TPSA122.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 159642091) is [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is Nc1c(-c2cc(Cc3ccc(CCc4cccc(F)c4)cc3)no2)ccc[n+]1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is MQMHNVNZPNOKBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23FN3O5P/c25-20-4-1-3-18(13-20)9-6-17-7-10-19(11-8-17)14-21-15-23(33-27-21)22-5-2-12-28(24(22)26)16-32-34(29,30)31/h1-5,7-8,10-13,15,26H,6,9,14,16H2,(H2,29,30,31)/p+1.
What are the key properties of [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 484.44 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 159642091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).