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

C27H29FN6O2 — CID 171362928

IUPAC8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2=O)C1
InChIInChI=1S/C27H29FN6O2/c1-3-21(35)33-13-27(14-33)9-10-34(26(27)36)25-17(11-29)23(16-5-4-6-19(28)24(16)31-25)22-15(2)7-8-20-18(22)12-30-32-20/h3-6,15,18,20,22,30,32H,1,7-10,12-14H2,2H3
InChIKeyDWBQSUBNSHESEK-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.60
Rot. Bonds3

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

8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile (PubChem CID 171362928) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile
PubChem CID171362928
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2=O)C1
InChIInChI=1S/C27H29FN6O2/c1-3-21(35)33-13-27(14-33)9-10-34(26(27)36)25-17(11-29)23(16-5-4-6-19(28)24(16)31-25)22-15(2)7-8-20-18(22)12-30-32-20/h3-6,15,18,20,22,30,32H,1,7-10,12-14H2,2H3
InChIKeyDWBQSUBNSHESEK-UHFFFAOYSA-N
XLogP2.60
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile (CID 171362928) is 8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2=O)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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile?
The InChIKey is DWBQSUBNSHESEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-3-21(35)33-13-27(14-33)9-10-34(26(27)36)25-17(11-29)23(16-5-4-6-19(28)24(16)31-25)22-15(2)7-8-20-18(22)12-30-32-20/h3-6,15,18,20,22,30,32H,1,7-10,12-14H2,2H3.
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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile?
8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile has a molecular weight of 488.57 g/mol, XLogP of 2.60, 3 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-(5-oxo-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 171362928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).