1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile

C27H21F2N5O — CID 175812365

IUPAC1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile
SMILESCN1CCc2ccc(-c3nn(-c4c(F)cc5c(c4F)CNCC5)c4cc(C#N)ccc34)cc2C1=O
InChIInChI=1S/C27H21F2N5O/c1-33-9-7-16-3-4-18(11-20(16)27(33)35)25-19-5-2-15(13-30)10-23(19)34(32-25)26-22(28)12-17-6-8-31-14-21(17)24(26)29/h2-5,10-12,31H,6-9,14H2,1H3
InChIKeySWTSIFFMMHJEDG-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.12
Rot. Bonds2

About 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile

1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile (PubChem CID 175812365) has the molecular formula C27H21F2N5O and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile.

Molecular Properties

Compound Name1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile
PubChem CID175812365
Molecular FormulaC27H21F2N5O
Molecular Weight469.50 g/mol
Exact Mass469.17
IUPAC Name1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile
SMILESCN1CCc2ccc(-c3nn(-c4c(F)cc5c(c4F)CNCC5)c4cc(C#N)ccc34)cc2C1=O
InChIInChI=1S/C27H21F2N5O/c1-33-9-7-16-3-4-18(11-20(16)27(33)35)25-19-5-2-15(13-30)10-23(19)34(32-25)26-22(28)12-17-6-8-31-14-21(17)24(26)29/h2-5,10-12,31H,6-9,14H2,1H3
InChIKeySWTSIFFMMHJEDG-UHFFFAOYSA-N
XLogP4.12
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile?
The IUPAC name of 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile (CID 175812365) is 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile.
What is the SMILES notation for 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile?
The canonical SMILES for 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile is CN1CCc2ccc(-c3nn(-c4c(F)cc5c(c4F)CNCC5)c4cc(C#N)ccc34)cc2C1=O.
What is the InChIKey of 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile?
The InChIKey is SWTSIFFMMHJEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O/c1-33-9-7-16-3-4-18(11-20(16)27(33)35)25-19-5-2-15(13-30)10-23(19)34(32-25)26-22(28)12-17-6-8-31-14-21(17)24(26)29/h2-5,10-12,31H,6-9,14H2,1H3.
What are the key properties of 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile?
1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile has a molecular weight of 469.50 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)indazole-6-carbonitrile is sourced from PubChem (CID 175812365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).