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

C28H32F2N6O — CID 171362933

IUPAC8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2CF)C1
InChIInChI=1S/C28H32F2N6O/c1-3-23(37)35-14-28(15-35)9-10-36(22(28)11-29)27-18(12-31)25(17-5-4-6-20(30)26(17)33-27)24-16(2)7-8-21-19(24)13-32-34-21/h3-6,16,19,21-22,24,32,34H,1,7-11,13-15H2,2H3
InChIKeyRODVLLWKEPXSTA-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.41
Rot. Bonds4

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

8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (PubChem CID 171362933) has the molecular formula C28H32F2N6O and a molecular weight of 506.60 g/mol. Its IUPAC name is 8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
PubChem CID171362933
Molecular FormulaC28H32F2N6O
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Name8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2CF)C1
InChIInChI=1S/C28H32F2N6O/c1-3-23(37)35-14-28(15-35)9-10-36(22(28)11-29)27-18(12-31)25(17-5-4-6-20(30)26(17)33-27)24-16(2)7-8-21-19(24)13-32-34-21/h3-6,16,19,21-22,24,32,34H,1,7-11,13-15H2,2H3
InChIKeyRODVLLWKEPXSTA-UHFFFAOYSA-N
XLogP3.41
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.41
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-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (CID 171362933) is 8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2CF)C1.
What is the InChIKey of 8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The InChIKey is RODVLLWKEPXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O/c1-3-23(37)35-14-28(15-35)9-10-36(22(28)11-29)27-18(12-31)25(17-5-4-6-20(30)26(17)33-27)24-16(2)7-8-21-19(24)13-32-34-21/h3-6,16,19,21-22,24,32,34H,1,7-11,13-15H2,2H3.
What are the key properties of 8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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 506.60 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-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 171362933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).