[(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid

C18H18FN6O5P — CID 90350812

IUPAC[(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid
SMILESCP(=O)(O)OC[C@H]1CN(c2ccc(-c3ccc(Nc4cn[nH]n4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H18FN6O5P/c1-31(27,28)29-10-13-9-25(18(26)30-13)12-3-4-14(15(19)6-12)11-2-5-16(20-7-11)22-17-8-21-24-23-17/h2-8,13H,9-10H2,1H3,(H,27,28)(H2,20,21,22,23,24)/t13-/m1/s1
InChIKeyMNMJRJGBFJBNOE-CYBMUJFWSA-N
MW448.35 g/mol
LogP2.91
Rot. Bonds7

About [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid

[(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid (PubChem CID 90350812) has the molecular formula C18H18FN6O5P and a molecular weight of 448.35 g/mol. Its IUPAC name is [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid.

Molecular Properties

Compound Name[(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid
PubChem CID90350812
Molecular FormulaC18H18FN6O5P
Molecular Weight448.35 g/mol
Exact Mass448.11
IUPAC Name[(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid
SMILESCP(=O)(O)OC[C@H]1CN(c2ccc(-c3ccc(Nc4cn[nH]n4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H18FN6O5P/c1-31(27,28)29-10-13-9-25(18(26)30-13)12-3-4-14(15(19)6-12)11-2-5-16(20-7-11)22-17-8-21-24-23-17/h2-8,13H,9-10H2,1H3,(H,27,28)(H2,20,21,22,23,24)/t13-/m1/s1
InChIKeyMNMJRJGBFJBNOE-CYBMUJFWSA-N
XLogP2.91
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] hydrogen phosphate
CID 59477107
[(5R)-3-[3-fluoro-4-[2-(1H-imidazol-2-yl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid
CID 90363171
CID 131886043
CID 131886043
[(5R)-3-[3-fluoro-4-[6-(2-methyl-1,3-dihydrotetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 118973662
3-[3-fluoro-4-[6-[(1-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 78105087
[3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 67238790
[[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-hydroxy-methylidene-λ5-phosphanyl] [(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl hydrogen phosphate
CID 130465186
[(5R)-3-[3-fluoro-4-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 56928410
disodium;[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate
CID 58917772
N-[[(5S)-3-[3-fluoro-4-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11430579
[(5R)-3-[3-fluoro-4-[2-(3-methyltriazol-4-yl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 71541859
[3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 123405888

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid?
The IUPAC name of [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid (CID 90350812) is [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid.
What is the SMILES notation for [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid?
The canonical SMILES for [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid is CP(=O)(O)OC[C@H]1CN(c2ccc(-c3ccc(Nc4cn[nH]n4)nc3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid?
The InChIKey is MNMJRJGBFJBNOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18FN6O5P/c1-31(27,28)29-10-13-9-25(18(26)30-13)12-3-4-14(15(19)6-12)11-2-5-16(20-7-11)22-17-8-21-24-23-17/h2-8,13H,9-10H2,1H3,(H,27,28)(H2,20,21,22,23,24)/t13-/m1/s1.
What are the key properties of [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid?
[(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid has a molecular weight of 448.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[3-fluoro-4-[6-(2H-triazol-4-ylamino)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 90350812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).