8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid

C16H16FN5O4 — CID 175793720

IUPAC8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)N1CC2(C1)CN(C(=O)c1c(F)cccc1-n1nccn1)CCO2
InChIInChI=1S/C16H16FN5O4/c17-11-2-1-3-12(22-18-4-5-19-22)13(11)14(23)20-6-7-26-16(8-20)9-21(10-16)15(24)25/h1-5H,6-10H2,(H,24,25)
InChIKeyBDSMGTRIUYBMFM-UHFFFAOYSA-N
MW361.33 g/mol
LogP0.61
Rot. Bonds2

About 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid

8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 175793720) has the molecular formula C16H16FN5O4 and a molecular weight of 361.33 g/mol. Its IUPAC name is 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid
PubChem CID175793720
Molecular FormulaC16H16FN5O4
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)N1CC2(C1)CN(C(=O)c1c(F)cccc1-n1nccn1)CCO2
InChIInChI=1S/C16H16FN5O4/c17-11-2-1-3-12(22-18-4-5-19-22)13(11)14(23)20-6-7-26-16(8-20)9-21(10-16)15(24)25/h1-5H,6-10H2,(H,24,25)
InChIKeyBDSMGTRIUYBMFM-UHFFFAOYSA-N
XLogP0.61
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid with MolForge

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Related Compounds

(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2,6-difluorophenyl)methanone
CID 73212667
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216
[2-(4,6-dimethyl(213C,1,3-15N2)pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 130416230
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;4,6-dimethyl(213C,1,3-15N2)pyrimidine
CID 158602053
[(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 174254212
2-hydroxy-6-(triazol-2-yl)benzoic acid
CID 84672925
[2-[5-(4-fluorophenyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 129181243
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 52920287
[2-fluoro-6-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954311
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116438
[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 165124177

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid (CID 175793720) is 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid is O=C(O)N1CC2(C1)CN(C(=O)c1c(F)cccc1-n1nccn1)CCO2.
What is the InChIKey of 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is BDSMGTRIUYBMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O4/c17-11-2-1-3-12(22-18-4-5-19-22)13(11)14(23)20-6-7-26-16(8-20)9-21(10-16)15(24)25/h1-5H,6-10H2,(H,24,25).
What are the key properties of 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid?
8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 361.33 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 175793720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).