[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid

C23H26FN6O5P — CID 118329923

IUPAC[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid
SMILESC=C(C)N(C[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1)P(=O)(O)O
InChIInChI=1S/C23H26FN6O5P/c1-15(2)30(36(32,33)34)14-20-13-29(23(31)35-20)19-7-8-21(22(24)9-19)17-5-3-16(4-6-17)10-25-11-18-12-26-28-27-18/h3-9,12,20,25H,1,10-11,13-14H2,2H3,(H,26,27,28)(H2,32,33,34)/t20-/m1/s1
InChIKeyYQEDDIXVIFIOOH-HXUWFJFHSA-N
MW516.47 g/mol
LogP3.15
Rot. Bonds10

About [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid

[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid (PubChem CID 118329923) has the molecular formula C23H26FN6O5P and a molecular weight of 516.47 g/mol. Its IUPAC name is [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid.

Molecular Properties

Compound Name[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid
PubChem CID118329923
Molecular FormulaC23H26FN6O5P
Molecular Weight516.47 g/mol
Exact Mass516.17
IUPAC Name[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid
SMILESC=C(C)N(C[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1)P(=O)(O)O
InChIInChI=1S/C23H26FN6O5P/c1-15(2)30(36(32,33)34)14-20-13-29(23(31)35-20)19-7-8-21(22(24)9-19)17-5-3-16(4-6-17)10-25-11-18-12-26-28-27-18/h3-9,12,20,25H,1,10-11,13-14H2,2H3,(H,26,27,28)(H2,32,33,34)/t20-/m1/s1
InChIKeyYQEDDIXVIFIOOH-HXUWFJFHSA-N
XLogP3.15
TPSA143.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid?
The IUPAC name of [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid (CID 118329923) is [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid.
What is the SMILES notation for [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid?
The canonical SMILES for [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid is C=C(C)N(C[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1)P(=O)(O)O.
What is the InChIKey of [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid?
The InChIKey is YQEDDIXVIFIOOH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN6O5P/c1-15(2)30(36(32,33)34)14-20-13-29(23(31)35-20)19-7-8-21(22(24)9-19)17-5-3-16(4-6-17)10-25-11-18-12-26-28-27-18/h3-9,12,20,25H,1,10-11,13-14H2,2H3,(H,26,27,28)(H2,32,33,34)/t20-/m1/s1.
What are the key properties of [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid?
[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid has a molecular weight of 516.47 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-prop-1-en-2-ylamino]phosphonic acid is sourced from PubChem (CID 118329923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).