8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile

C27H29FN6O — CID 171362916

IUPAC8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
SMILESC#CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2)C1
InChIInChI=1S/C27H29FN6O/c1-3-22(35)34-14-27(15-34)9-10-33(13-27)26-18(11-29)24(17-5-4-6-20(28)25(17)31-26)23-16(2)7-8-21-19(23)12-30-32-21/h1,4-6,16,19,21,23,30,32H,7-10,12-15H2,2H3
InChIKeyWBSZPUSULWNSMV-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.52
Rot. Bonds2

About 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile

8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile (PubChem CID 171362916) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
PubChem CID171362916
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
SMILESC#CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2)C1
InChIInChI=1S/C27H29FN6O/c1-3-22(35)34-14-27(15-34)9-10-33(13-27)26-18(11-29)24(17-5-4-6-20(28)25(17)31-26)23-16(2)7-8-21-19(23)12-30-32-21/h1,4-6,16,19,21,23,30,32H,7-10,12-15H2,2H3
InChIKeyWBSZPUSULWNSMV-UHFFFAOYSA-N
XLogP2.52
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The IUPAC name of 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile (CID 171362916) is 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The canonical SMILES for 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile is C#CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2)C1.
What is the InChIKey of 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The InChIKey is WBSZPUSULWNSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-3-22(35)34-14-27(15-34)9-10-33(13-27)26-18(11-29)24(17-5-4-6-20(28)25(17)31-26)23-16(2)7-8-21-19(23)12-30-32-21/h1,4-6,16,19,21,23,30,32H,7-10,12-15H2,2H3.
What are the key properties of 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile has a molecular weight of 472.57 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-ynoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 171362916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).