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

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Related Compounds

1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388519
N-[7-(5-methyl-1H-indazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411442
cis-(1S,2S)-2-fluoro-N-[7-(5-methyl-1H-indazol-4-yl)-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide
CID 71115128
N-[7-(6-fluoro-1H-indazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71128084
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554728
2-methyl-2-[4-[3-methyl-8-(5-methyl-1H-pyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 162651777
1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 168294392
1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388529
cis-(1S,2S)-2-fluoro-N-[7-(5-methyl-1H-indazol-4-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128103
US20240059703, Example 1-10
CID 167037228
1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 167037250
US20240059703, Example 13-114
CID 167037280

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).