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

C27H30BrFN6O — CID 171362935

IUPAC2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
SMILESC=C(Br)C(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2)C1
InChIInChI=1S/C27H30BrFN6O/c1-15-6-7-21-19(11-31-33-21)22(15)23-17-4-3-5-20(29)24(17)32-25(18(23)10-30)34-9-8-27(12-34)13-35(14-27)26(36)16(2)28/h3-5,15,19,21-22,31,33H,2,6-9,11-14H2,1H3
InChIKeyTZRSXYHQAZTHDD-UHFFFAOYSA-N
MW553.48 g/mol
LogP3.80
Rot. Bonds3

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

2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (PubChem CID 171362935) has the molecular formula C27H30BrFN6O and a molecular weight of 553.48 g/mol. Its IUPAC name is 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
PubChem CID171362935
Molecular FormulaC27H30BrFN6O
Molecular Weight553.48 g/mol
Exact Mass552.16
IUPAC Name2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile
SMILESC=C(Br)C(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2)C1
InChIInChI=1S/C27H30BrFN6O/c1-15-6-7-21-19(11-31-33-21)22(15)23-17-4-3-5-20(29)24(17)32-25(18(23)10-30)34-9-8-27(12-34)13-35(14-27)26(36)16(2)28/h3-5,15,19,21-22,31,33H,2,6-9,11-14H2,1H3
InChIKeyTZRSXYHQAZTHDD-UHFFFAOYSA-N
XLogP3.80
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The IUPAC name of 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile (CID 171362935) is 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-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 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile is C=C(Br)C(=O)N1CC2(CCN(c3nc4c(F)cccc4c(C4C(C)CCC5NNCC54)c3C#N)C2)C1.
What is the InChIKey of 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
The InChIKey is TZRSXYHQAZTHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN6O/c1-15-6-7-21-19(11-31-33-21)22(15)23-17-4-3-5-20(29)24(17)32-25(18(23)10-30)34-9-8-27(12-34)13-35(14-27)26(36)16(2)28/h3-5,15,19,21-22,31,33H,2,6-9,11-14H2,1H3.
What are the key properties of 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile?
2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile has a molecular weight of 553.48 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoprop-2-enoyl)-2,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 171362935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).