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

C24H23FN3O5P — CID 159642090

IUPAC[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen 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)
InChIKeyMQMHNVNZPNOKBO-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.16
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 hydrogen phosphate

[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 159642090) has the molecular formula C24H23FN3O5P and a molecular weight of 483.44 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 hydrogen 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 hydrogen phosphate
PubChem CID159642090
Molecular FormulaC24H23FN3O5P
Molecular Weight483.44 g/mol
Exact Mass483.14
IUPAC Name[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen 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)
InChIKeyMQMHNVNZPNOKBO-UHFFFAOYSA-N
XLogP3.16
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736883
[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138721166
[2-amino-3-[3-[[4-[(2-fluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736614
[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138682168
[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736870
[2-amino-3-[3-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138720924
[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736890
[2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
CID 155736817
[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736670
[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155375643
[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

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 hydrogen 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 hydrogen phosphate (CID 159642090) is [2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen 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 hydrogen 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 hydrogen 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 hydrogen phosphate?
The InChIKey is MQMHNVNZPNOKBO-UHFFFAOYSA-N. 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).
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 hydrogen phosphate?
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 483.44 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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 hydrogen phosphate is sourced from PubChem (CID 159642090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).