2-[2-[(E)-4-(dimethylamino)but-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

C30H38FN7O — CID 171362932

IUPAC2-[2-[(E)-4-(dimethylamino)but-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
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CN(C)C)C3)C2)nc2c(F)cccc12
InChIInChI=1S/C30H38FN7O/c1-19-9-10-24-22(15-33-35-24)26(19)27-20-6-4-7-23(31)28(20)34-29(21(27)14-32)37-13-11-30(16-37)17-38(18-30)25(39)8-5-12-36(2)3/h4-8,19,22,24,26,33,35H,9-13,15-18H2,1-3H3/b8-5+
InChIKeyCFIJEPZGWSALNY-VMPITWQZSA-N
MW531.68 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-[(E)-4-(dimethylamino)but-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-[(E)-4-(dimethylamino)but-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 171362932) has the molecular formula C30H38FN7O and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[2-[(E)-4-(dimethylamino)but-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-[(E)-4-(dimethylamino)but-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 CID171362932
Molecular FormulaC30H38FN7O
Molecular Weight531.68 g/mol
Exact Mass531.31
IUPAC Name2-[2-[(E)-4-(dimethylamino)but-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
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CN(C)C)C3)C2)nc2c(F)cccc12
InChIInChI=1S/C30H38FN7O/c1-19-9-10-24-22(15-33-35-24)26(19)27-20-6-4-7-23(31)28(20)34-29(21(27)14-32)37-13-11-30(16-37)17-38(18-30)25(39)8-5-12-36(2)3/h4-8,19,22,24,26,33,35H,9-13,15-18H2,1-3H3/b8-5+
InChIKeyCFIJEPZGWSALNY-VMPITWQZSA-N
XLogP3.01
TPSA87.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-4-(dimethylamino)but-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-[(E)-4-(dimethylamino)but-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-[(E)-4-(dimethylamino)but-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 171362932) is 2-[2-[(E)-4-(dimethylamino)but-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-[(E)-4-(dimethylamino)but-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-[(E)-4-(dimethylamino)but-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 CC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CN(C)C)C3)C2)nc2c(F)cccc12.
What is the InChIKey of 2-[2-[(E)-4-(dimethylamino)but-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 CFIJEPZGWSALNY-VMPITWQZSA-N. The full InChI is InChI=1S/C30H38FN7O/c1-19-9-10-24-22(15-33-35-24)26(19)27-20-6-4-7-23(31)28(20)34-29(21(27)14-32)37-13-11-30(16-37)17-38(18-30)25(39)8-5-12-36(2)3/h4-8,19,22,24,26,33,35H,9-13,15-18H2,1-3H3/b8-5+.
What are the key properties of 2-[2-[(E)-4-(dimethylamino)but-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-[(E)-4-(dimethylamino)but-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 531.68 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-4-(dimethylamino)but-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 171362932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).