methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate

C20H18FN3O6 — CID 175173302

IUPACmethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1[C@H]1O[C@@H](n2cnc3c(=O)[nH]ccc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C20H18FN3O6/c1-10(25)29-17-14(21)16(11-5-3-4-6-12(11)20(27)28-2)30-19(17)24-9-23-15-13(24)7-8-22-18(15)26/h3-9,14,16-17,19H,1-2H3,(H,22,26)/t14-,16-,17-,19-/m1/s1
InChIKeyROOSWSLHENDVIE-KLICCBINSA-N
MW415.38 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate

methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate (PubChem CID 175173302) has the molecular formula C20H18FN3O6 and a molecular weight of 415.38 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate
PubChem CID175173302
Molecular FormulaC20H18FN3O6
Molecular Weight415.38 g/mol
Exact Mass415.12
IUPAC Namemethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1[C@H]1O[C@@H](n2cnc3c(=O)[nH]ccc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C20H18FN3O6/c1-10(25)29-17-14(21)16(11-5-3-4-6-12(11)20(27)28-2)30-19(17)24-9-23-15-13(24)7-8-22-18(15)26/h3-9,14,16-17,19H,1-2H3,(H,22,26)/t14-,16-,17-,19-/m1/s1
InChIKeyROOSWSLHENDVIE-KLICCBINSA-N
XLogP2.05
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate (CID 175173302) is methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate is COC(=O)c1ccccc1[C@H]1O[C@@H](n2cnc3c(=O)[nH]ccc32)[C@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate?
The InChIKey is ROOSWSLHENDVIE-KLICCBINSA-N. The full InChI is InChI=1S/C20H18FN3O6/c1-10(25)29-17-14(21)16(11-5-3-4-6-12(11)20(27)28-2)30-19(17)24-9-23-15-13(24)7-8-22-18(15)26/h3-9,14,16-17,19H,1-2H3,(H,22,26)/t14-,16-,17-,19-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate?
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate has a molecular weight of 415.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate is sourced from PubChem (CID 175173302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).