[3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate

C18H21FN7O6P — CID 123405888

IUPAC[3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
SMILESC/N=N/N=C(N)N(C)c1ccc(-c2ccc(N3CC(COP(=O)(O)O)OC3=O)cc2F)cn1
InChIInChI=1S/C18H21FN7O6P/c1-21-24-23-17(20)25(2)16-6-3-11(8-22-16)14-5-4-12(7-15(14)19)26-9-13(32-18(26)27)10-31-33(28,29)30/h3-8,13H,9-10H2,1-2H3,(H2,20,21,23)(H2,28,29,30)
InChIKeyQGMBABWWUGZAPR-UHFFFAOYSA-N
MW481.38 g/mol
LogP2.07
Rot. Bonds7

About [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate

[3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate (PubChem CID 123405888) has the molecular formula C18H21FN7O6P and a molecular weight of 481.38 g/mol. Its IUPAC name is [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
PubChem CID123405888
Molecular FormulaC18H21FN7O6P
Molecular Weight481.38 g/mol
Exact Mass481.13
IUPAC Name[3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
SMILESC/N=N/N=C(N)N(C)c1ccc(-c2ccc(N3CC(COP(=O)(O)O)OC3=O)cc2F)cn1
InChIInChI=1S/C18H21FN7O6P/c1-21-24-23-17(20)25(2)16-6-3-11(8-22-16)14-5-4-12(7-15(14)19)26-9-13(32-18(26)27)10-31-33(28,29)30/h3-8,13H,9-10H2,1-2H3,(H2,20,21,23)(H2,28,29,30)
InChIKeyQGMBABWWUGZAPR-UHFFFAOYSA-N
XLogP2.07
TPSA175.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 67238790
CID 131886043
CID 131886043
[(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
[(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
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
[3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate
CID 145042305
[(5R)-3-[3-fluoro-4-[6-[methyl-(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-hydroxy-oxophosphanium
CID 90350782
[(5R)-3-[3-fluoro-4-[6-[methyl-(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-trihydroxyphosphanium
CID 89484932
[(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
[(5R)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 141380839
[(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
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

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate?
The IUPAC name of [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) is [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate is C/N=N/N=C(N)N(C)c1ccc(-c2ccc(N3CC(COP(=O)(O)O)OC3=O)cc2F)cn1.
What is the InChIKey of [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate?
The InChIKey is QGMBABWWUGZAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN7O6P/c1-21-24-23-17(20)25(2)16-6-3-11(8-22-16)14-5-4-12(7-15(14)19)26-9-13(32-18(26)27)10-31-33(28,29)30/h3-8,13H,9-10H2,1-2H3,(H2,20,21,23)(H2,28,29,30).
What are the key properties of [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate?
[3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate has a molecular weight of 481.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[6-[methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 123405888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).