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

C25H28FN6O6P — CID 118329898

IUPACacetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid
SMILESC=C(C)N(C[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1)P(=O)(O)OC(C)=O
InChIInChI=1S/C25H28FN6O6P/c1-16(2)32(39(35,36)38-17(3)33)15-22-14-31(25(34)37-22)21-8-9-23(24(26)10-21)19-6-4-18(5-7-19)11-27-12-20-13-28-30-29-20/h4-10,13,22,27H,1,11-12,14-15H2,2-3H3,(H,35,36)(H,28,29,30)/t22-/m1/s1
InChIKeyLQXIIMHNGFYVQE-JOCHJYFZSA-N
MW558.51 g/mol
LogP3.72
Rot. Bonds11

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

acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid (PubChem CID 118329898) has the molecular formula C25H28FN6O6P and a molecular weight of 558.51 g/mol. Its IUPAC name is acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid.

Molecular Properties

Compound Nameacetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid
PubChem CID118329898
Molecular FormulaC25H28FN6O6P
Molecular Weight558.51 g/mol
Exact Mass558.18
IUPAC Nameacetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid
SMILESC=C(C)N(C[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1)P(=O)(O)OC(C)=O
InChIInChI=1S/C25H28FN6O6P/c1-16(2)32(39(35,36)38-17(3)33)15-22-14-31(25(34)37-22)21-8-9-23(24(26)10-21)19-6-4-18(5-7-19)11-27-12-20-13-28-30-29-20/h4-10,13,22,27H,1,11-12,14-15H2,2-3H3,(H,35,36)(H,28,29,30)/t22-/m1/s1
InChIKeyLQXIIMHNGFYVQE-JOCHJYFZSA-N
XLogP3.72
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid?
The IUPAC name of acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid (CID 118329898) is acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid.
What is the SMILES notation for acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid?
The canonical SMILES for acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic 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)OC(C)=O.
What is the InChIKey of acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid?
The InChIKey is LQXIIMHNGFYVQE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28FN6O6P/c1-16(2)32(39(35,36)38-17(3)33)15-22-14-31(25(34)37-22)21-8-9-23(24(26)10-21)19-6-4-18(5-7-19)11-27-12-20-13-28-30-29-20/h4-10,13,22,27H,1,11-12,14-15H2,2-3H3,(H,35,36)(H,28,29,30)/t22-/m1/s1.
What are the key properties of acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid?
acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid has a molecular weight of 558.51 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-N-[[(5R)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-prop-1-en-2-ylphosphonamidic acid is sourced from PubChem (CID 118329898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).