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

C27H23FN6O — CID 167037209

IUPAC4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)c(F)cc5[nH]ncc45)c3C#N)C2)C1
InChIInChI=1S/C27H23FN6O/c1-3-23(35)34-14-27(15-34)8-9-33(13-27)26-18(11-29)25(17-6-4-5-7-21(17)31-26)24-16(2)20(28)10-22-19(24)12-30-32-22/h3-7,10,12H,1,8-9,13-15H2,2H3,(H,30,32)
InChIKeyQOJRJNFWNVGTOF-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.32
Rot. Bonds3

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

4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile (PubChem CID 167037209) has the molecular formula C27H23FN6O and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
PubChem CID167037209
Molecular FormulaC27H23FN6O
Molecular Weight466.52 g/mol
Exact Mass466.19
IUPAC Name4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)c(F)cc5[nH]ncc45)c3C#N)C2)C1
InChIInChI=1S/C27H23FN6O/c1-3-23(35)34-14-27(15-34)8-9-33(13-27)26-18(11-29)25(17-6-4-5-7-21(17)31-26)24-16(2)20(28)10-22-19(24)12-30-32-22/h3-7,10,12H,1,8-9,13-15H2,2H3,(H,30,32)
InChIKeyQOJRJNFWNVGTOF-UHFFFAOYSA-N
XLogP4.32
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile (CID 167037209) is 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)c(F)cc5[nH]ncc45)c3C#N)C2)C1.
What is the InChIKey of 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The InChIKey is QOJRJNFWNVGTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O/c1-3-23(35)34-14-27(15-34)8-9-33(13-27)26-18(11-29)25(17-6-4-5-7-21(17)31-26)24-16(2)20(28)10-22-19(24)12-30-32-22/h3-7,10,12H,1,8-9,13-15H2,2H3,(H,30,32).
What are the key properties of 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile has a molecular weight of 466.52 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 167037209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).