2-[2-[(E)-4-fluorobut-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

C30H41FN6O — CID 171362940

IUPAC2-[2-[(E)-4-fluorobut-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/CF)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C30H41FN6O/c1-19-6-7-23-22(15-33-35-23)26(19)27-20-8-9-29(2,3)13-24(20)34-28(21(27)14-32)36-12-10-30(16-36)17-37(18-30)25(38)5-4-11-31/h4-5,19,22-23,26,33,35H,6-13,15-18H2,1-3H3/b5-4+
InChIKeyDCZLUIPNTZUEIA-SNAWJCMRSA-N
MW520.70 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-[(E)-4-fluorobut-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-fluorobut-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 171362940) has the molecular formula C30H41FN6O and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[2-[(E)-4-fluorobut-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-fluorobut-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 CID171362940
Molecular FormulaC30H41FN6O
Molecular Weight520.70 g/mol
Exact Mass520.33
IUPAC Name2-[2-[(E)-4-fluorobut-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/CF)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C30H41FN6O/c1-19-6-7-23-22(15-33-35-23)26(19)27-20-8-9-29(2,3)13-24(20)34-28(21(27)14-32)36-12-10-30(16-36)17-37(18-30)25(38)5-4-11-31/h4-5,19,22-23,26,33,35H,6-13,15-18H2,1-3H3/b5-4+
InChIKeyDCZLUIPNTZUEIA-SNAWJCMRSA-N
XLogP3.64
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 53.64
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-fluorobut-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-fluorobut-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-fluorobut-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 171362940) is 2-[2-[(E)-4-fluorobut-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-fluorobut-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-fluorobut-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/CF)C3)C2)nc2c1CCC(C)(C)C2.
What is the InChIKey of 2-[2-[(E)-4-fluorobut-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 DCZLUIPNTZUEIA-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H41FN6O/c1-19-6-7-23-22(15-33-35-23)26(19)27-20-8-9-29(2,3)13-24(20)34-28(21(27)14-32)36-12-10-30(16-36)17-37(18-30)25(38)5-4-11-31/h4-5,19,22-23,26,33,35H,6-13,15-18H2,1-3H3/b5-4+.
What are the key properties of 2-[2-[(E)-4-fluorobut-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-fluorobut-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 520.70 g/mol, XLogP of 3.64, 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-fluorobut-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 171362940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).