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

C30H40F2N6O — CID 171362942

IUPAC2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/C(F)F)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C30H40F2N6O/c1-18-4-5-22-21(14-34-36-22)26(18)27-19-8-9-29(2,3)12-23(19)35-28(20(27)13-33)37-11-10-30(15-37)16-38(17-30)25(39)7-6-24(31)32/h6-7,18,21-22,24,26,34,36H,4-5,8-12,14-17H2,1-3H3/b7-6+
InChIKeyQLTKDNGSLYUCHG-VOTSOKGWSA-N
MW538.69 g/mol
LogP3.93
Rot. Bonds4

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

2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 171362942) has the molecular formula C30H40F2N6O and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
PubChem CID171362942
Molecular FormulaC30H40F2N6O
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/C(F)F)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C30H40F2N6O/c1-18-4-5-22-21(14-34-36-22)26(18)27-19-8-9-29(2,3)12-23(19)35-28(20(27)13-33)37-11-10-30(15-37)16-38(17-30)25(39)7-6-24(31)32/h6-7,18,21-22,24,26,34,36H,4-5,8-12,14-17H2,1-3H3/b7-6+
InChIKeyQLTKDNGSLYUCHG-VOTSOKGWSA-N
XLogP3.93
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (CID 171362942) is 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is CC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/C(F)F)C3)C2)nc2c1CCC(C)(C)C2.
What is the InChIKey of 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is QLTKDNGSLYUCHG-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H40F2N6O/c1-18-4-5-22-21(14-34-36-22)26(18)27-19-8-9-29(2,3)12-23(19)35-28(20(27)13-33)37-11-10-30(15-37)16-38(17-30)25(39)7-6-24(31)32/h6-7,18,21-22,24,26,34,36H,4-5,8-12,14-17H2,1-3H3/b7-6+.
What are the key properties of 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 538.69 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-4,4-difluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 171362942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).