[(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate

C22H24FN3O9S — CID 144673239

IUPAC[(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate
SMILESC#C[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4COS(C)(=O)=O)noc3c2F)C[C@@H](C)O1
InChIInChI=1S/C22H24FN3O9S/c1-4-14-9-25(8-12(2)34-14)18-15(21-30-5-6-31-21)7-16-19(17(18)23)35-24-20(16)26-13(10-32-22(26)27)11-33-36(3,28)29/h1,7,12-14,21H,5-6,8-11H2,2-3H3/t12-,13-,14-/m1/s1
InChIKeyDKXGZIGHHUSHSM-MGPQQGTHSA-N
MW525.51 g/mol
LogP1.54
Rot. Bonds6

About [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate

[(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate (PubChem CID 144673239) has the molecular formula C22H24FN3O9S and a molecular weight of 525.51 g/mol. Its IUPAC name is [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate
PubChem CID144673239
Molecular FormulaC22H24FN3O9S
Molecular Weight525.51 g/mol
Exact Mass525.12
IUPAC Name[(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate
SMILESC#C[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4COS(C)(=O)=O)noc3c2F)C[C@@H](C)O1
InChIInChI=1S/C22H24FN3O9S/c1-4-14-9-25(8-12(2)34-14)18-15(21-30-5-6-31-21)7-16-19(17(18)23)35-24-20(16)26-13(10-32-22(26)27)11-33-36(3,28)29/h1,7,12-14,21H,5-6,8-11H2,2-3H3/t12-,13-,14-/m1/s1
InChIKeyDKXGZIGHHUSHSM-MGPQQGTHSA-N
XLogP1.54
TPSA129.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate?
The IUPAC name of [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate (CID 144673239) is [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate is C#C[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4COS(C)(=O)=O)noc3c2F)C[C@@H](C)O1.
What is the InChIKey of [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate?
The InChIKey is DKXGZIGHHUSHSM-MGPQQGTHSA-N. The full InChI is InChI=1S/C22H24FN3O9S/c1-4-14-9-25(8-12(2)34-14)18-15(21-30-5-6-31-21)7-16-19(17(18)23)35-24-20(16)26-13(10-32-22(26)27)11-33-36(3,28)29/h1,7,12-14,21H,5-6,8-11H2,2-3H3/t12-,13-,14-/m1/s1.
What are the key properties of [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate?
[(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate has a molecular weight of 525.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[5-(1,3-dioxolan-2-yl)-6-[(2R,6R)-2-ethynyl-6-methylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 144673239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).