5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile

C28H23F2N5O — CID 167237312

IUPAC5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile
SMILESCc1cc(-c2n[nH]c3cc(C#N)c(-c4c(F)cc5c(c4F)CNCC5=O)cc23)cc2c1CCN(C)C2
InChIInChI=1S/C28H23F2N5O/c1-14-5-15(6-17-13-35(2)4-3-18(14)17)28-21-8-19(16(10-31)7-24(21)33-34-28)26-23(29)9-20-22(27(26)30)11-32-12-25(20)36/h5-9,32H,3-4,11-13H2,1-2H3,(H,33,34)
InChIKeyFETXJAGDTJOWFX-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.63
Rot. Bonds2

About 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile

5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile (PubChem CID 167237312) has the molecular formula C28H23F2N5O and a molecular weight of 483.52 g/mol. Its IUPAC name is 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile.

Molecular Properties

Compound Name5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile
PubChem CID167237312
Molecular FormulaC28H23F2N5O
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Name5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile
SMILESCc1cc(-c2n[nH]c3cc(C#N)c(-c4c(F)cc5c(c4F)CNCC5=O)cc23)cc2c1CCN(C)C2
InChIInChI=1S/C28H23F2N5O/c1-14-5-15(6-17-13-35(2)4-3-18(14)17)28-21-8-19(16(10-31)7-24(21)33-34-28)26-23(29)9-20-22(27(26)30)11-32-12-25(20)36/h5-9,32H,3-4,11-13H2,1-2H3,(H,33,34)
InChIKeyFETXJAGDTJOWFX-UHFFFAOYSA-N
XLogP4.63
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile?
The IUPAC name of 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile (CID 167237312) is 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile.
What is the SMILES notation for 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile?
The canonical SMILES for 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile is Cc1cc(-c2n[nH]c3cc(C#N)c(-c4c(F)cc5c(c4F)CNCC5=O)cc23)cc2c1CCN(C)C2.
What is the InChIKey of 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile?
The InChIKey is FETXJAGDTJOWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O/c1-14-5-15(6-17-13-35(2)4-3-18(14)17)28-21-8-19(16(10-31)7-24(21)33-34-28)26-23(29)9-20-22(27(26)30)11-32-12-25(20)36/h5-9,32H,3-4,11-13H2,1-2H3,(H,33,34).
What are the key properties of 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile?
5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile has a molecular weight of 483.52 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,8-difluoro-4-oxo-2,3-dihydro-1H-isoquinolin-7-yl)-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-indazole-6-carbonitrile is sourced from PubChem (CID 167237312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).