[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

IUPAC[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
SMILESCOP(O)OC[n+]1cccc(-c2cc(Cc3ccc(OCc4cccc(F)c4)nc3)no2)c1N
InChIInChI=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
InChIKeyKGVWRKZRDYBREO-UHFFFAOYSA-O
MW485.43 g/mol
LogP3.75
Rot. Bonds10

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 CID155736628
Molecular FormulaC23H23FN4O5P+
Molecular Weight485.43 g/mol
Exact Mass485.14
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
SMILESCOP(O)OC[n+]1cccc(-c2cc(Cc3ccc(OCc4cccc(F)c4)nc3)no2)c1N
InChIInChI=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
InChIKeyKGVWRKZRDYBREO-UHFFFAOYSA-O
XLogP3.75
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[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-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 159642091
[2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
CID 170220721
[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-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 159642090
[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-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736846
[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736580
1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine
CID 163830432
[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138682168
3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682075
[2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736957

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).