1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C19H19FN4O2 — CID 146330529

IUPAC1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3cc(-c4c(O)cccc4F)ncn3)C2)C1
InChIInChI=1S/C19H19FN4O2/c1-2-17(26)24-10-19(11-24)6-7-23(9-19)16-8-14(21-12-22-16)18-13(20)4-3-5-15(18)25/h2-5,8,12,25H,1,6-7,9-11H2
InChIKeyRVYIAAZSDQDZEN-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.21
Rot. Bonds3

About 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 146330529) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID146330529
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3cc(-c4c(O)cccc4F)ncn3)C2)C1
InChIInChI=1S/C19H19FN4O2/c1-2-17(26)24-10-19(11-24)6-7-23(9-19)16-8-14(21-12-22-16)18-13(20)4-3-5-15(18)25/h2-5,8,12,25H,1,6-7,9-11H2
InChIKeyRVYIAAZSDQDZEN-UHFFFAOYSA-N
XLogP2.21
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 137227614
1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 163482266
1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146642491
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-3-methylsulfonyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)-1,8-naphthyridin-2-one
CID 167318200
4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330532
1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 155683704
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950984
(1R,9R)-6-(4-fluoro-3-hydroxyphenyl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
CID 170925775
1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280472
4-(2-fluoro-5-hydroxyphenyl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 167037423

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 146330529) is 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3cc(-c4c(O)cccc4F)ncn3)C2)C1.
What is the InChIKey of 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is RVYIAAZSDQDZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-2-17(26)24-10-19(11-24)6-7-23(9-19)16-8-14(21-12-22-16)18-13(20)4-3-5-15(18)25/h2-5,8,12,25H,1,6-7,9-11H2.
What are the key properties of 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 354.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-(2-fluoro-6-hydroxyphenyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146330529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).