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

C27H30F2N6O — CID 171362915

IUPAC8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(C1)CN(c1nc3c(F)cccc3c(C3C(C)CCC4NNCC43)c1C#N)CC2F
InChIInChI=1S/C27H30F2N6O/c1-3-22(36)35-13-27(14-35)12-34(11-21(27)29)26-17(9-30)24(16-5-4-6-19(28)25(16)32-26)23-15(2)7-8-20-18(23)10-31-33-20/h3-6,15,18,20-21,23,31,33H,1,7-8,10-14H2,2H3
InChIKeyLJSWCCFUMYYBIM-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.02
Rot. Bonds3

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

8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (PubChem CID 171362915) has the molecular formula C27H30F2N6O and a molecular weight of 492.57 g/mol. Its IUPAC name is 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
PubChem CID171362915
Molecular FormulaC27H30F2N6O
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(C1)CN(c1nc3c(F)cccc3c(C3C(C)CCC4NNCC43)c1C#N)CC2F
InChIInChI=1S/C27H30F2N6O/c1-3-22(36)35-13-27(14-35)12-34(11-21(27)29)26-17(9-30)24(16-5-4-6-19(28)25(16)32-26)23-15(2)7-8-20-18(23)10-31-33-20/h3-6,15,18,20-21,23,31,33H,1,7-8,10-14H2,2H3
InChIKeyLJSWCCFUMYYBIM-UHFFFAOYSA-N
XLogP3.02
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The IUPAC name of 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (CID 171362915) is 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The canonical SMILES for 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile is C=CC(=O)N1CC2(C1)CN(c1nc3c(F)cccc3c(C3C(C)CCC4NNCC43)c1C#N)CC2F.
What is the InChIKey of 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The InChIKey is LJSWCCFUMYYBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O/c1-3-22(36)35-13-27(14-35)12-34(11-21(27)29)26-17(9-30)24(16-5-4-6-19(28)25(16)32-26)23-15(2)7-8-20-18(23)10-31-33-20/h3-6,15,18,20-21,23,31,33H,1,7-8,10-14H2,2H3.
What are the key properties of 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile has a molecular weight of 492.57 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(5-fluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 171362915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).