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

C25H25FN4O2 — CID 167037423

IUPAC4-(2-fluoro-5-hydroxyphenyl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5F)c3C#N)CCCC4)C2)C1
InChIInChI=1S/C25H25FN4O2/c1-2-22(32)30-14-25(15-30)9-10-29(13-25)24-19(12-27)23(17-5-3-4-6-21(17)28-24)18-11-16(31)7-8-20(18)26/h2,7-8,11,31H,1,3-6,9-10,13-15H2
InChIKeyTVNRWEHAXSUVSJ-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.57
Rot. Bonds3

About 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

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 (PubChem CID 167037423) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2-fluoro-5-hydroxyphenyl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID167037423
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name4-(2-fluoro-5-hydroxyphenyl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5F)c3C#N)CCCC4)C2)C1
InChIInChI=1S/C25H25FN4O2/c1-2-22(32)30-14-25(15-30)9-10-29(13-25)24-19(12-27)23(17-5-3-4-6-21(17)28-24)18-11-16(31)7-8-20(18)26/h2,7-8,11,31H,1,3-6,9-10,13-15H2
InChIKeyTVNRWEHAXSUVSJ-UHFFFAOYSA-N
XLogP3.57
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-cyclopropyl-4-(2-fluorophenyl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 167037529
(1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile
CID 175995900
4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 167037594
4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330532
(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-[7-[4-(2-chloro-5-hydroxyphenyl)-3-methyl-7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 167037163
6-(2-chloro-5-hydroxyphenyl)-10-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,10-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037153
(1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile
CID 174191960
N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide
CID 167037552
2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile
CID 167037710
1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 170548630
4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
CID 170925755

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5F)c3C#N)CCCC4)C2)C1.
What is the InChIKey of 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?
The InChIKey is TVNRWEHAXSUVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-2-22(32)30-14-25(15-30)9-10-29(13-25)24-19(12-27)23(17-5-3-4-6-21(17)28-24)18-11-16(31)7-8-20(18)26/h2,7-8,11,31H,1,3-6,9-10,13-15H2.
What are the key properties of 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?
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 has a molecular weight of 432.50 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167037423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).