3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C25H32F2N4O6 — CID 163238369

IUPAC3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1CC2(CCCCC2)OC1=O
InChIInChI=1S/C25H32F2N4O6/c1-14-6-7-15(20(27)19(14)26)16-10-31(29-28-16)21-22(33)18(12-32)36-17(23(21)35-2)11-30-13-25(37-24(30)34)8-4-3-5-9-25/h6-7,10,17-18,21-23,32-33H,3-5,8-9,11-13H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyHDNAMKIWIBYWJV-JGOTUQMDSA-N
MW522.55 g/mol
LogP2.36
Rot. Bonds6

About 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 163238369) has the molecular formula C25H32F2N4O6 and a molecular weight of 522.55 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID163238369
Molecular FormulaC25H32F2N4O6
Molecular Weight522.55 g/mol
Exact Mass522.23
IUPAC Name3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1CC2(CCCCC2)OC1=O
InChIInChI=1S/C25H32F2N4O6/c1-14-6-7-15(20(27)19(14)26)16-10-31(29-28-16)21-22(33)18(12-32)36-17(23(21)35-2)11-30-13-25(37-24(30)34)8-4-3-5-9-25/h6-7,10,17-18,21-23,32-33H,3-5,8-9,11-13H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyHDNAMKIWIBYWJV-JGOTUQMDSA-N
XLogP2.36
TPSA119.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
CID 73345837
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(p-tolyl)triazol-1-yl]tetrahydrofuran-2-yl]pyrimidin-2-one
CID 73350421
US11267811, Example 3
CID 138516470
US11267811, Example 17
CID 138516937
US11267811, Example 13
CID 138517020
US11267811, Example 10
CID 156376700
US20230295182, Example 1.54
CID 163238358
US20230295182, Example 1.13
CID 163238360

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 163238369) is 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is CO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CN1CC2(CCCCC2)OC1=O.
What is the InChIKey of 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is HDNAMKIWIBYWJV-JGOTUQMDSA-N. The full InChI is InChI=1S/C25H32F2N4O6/c1-14-6-7-15(20(27)19(14)26)16-10-31(29-28-16)21-22(33)18(12-32)36-17(23(21)35-2)11-30-13-25(37-24(30)34)8-4-3-5-9-25/h6-7,10,17-18,21-23,32-33H,3-5,8-9,11-13H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1.
What are the key properties of 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 522.55 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 163238369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).