4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile

C24H15F2N5O3 — CID 91280289

IUPAC4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)c3cc(F)cc(F)c3)C2)c2ccccc12
InChIInChI=1S/C24H15F2N5O3/c25-13-5-12(6-14(26)7-13)22(32)29-11-15-8-19(29)21-23(33)31(24(34)30(15)21)20-10-28-18(9-27)16-3-1-2-4-17(16)20/h1-7,10,15,19,33H,8,11H2/t15-,19?/m1/s1
InChIKeyKOXUPXJDWISVMD-NYRJJRHWSA-N
MW459.41 g/mol
LogP3.18
Rot. Bonds2

About 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile

4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile (PubChem CID 91280289) has the molecular formula C24H15F2N5O3 and a molecular weight of 459.41 g/mol. Its IUPAC name is 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
PubChem CID91280289
Molecular FormulaC24H15F2N5O3
Molecular Weight459.41 g/mol
Exact Mass459.11
IUPAC Name4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)c3cc(F)cc(F)c3)C2)c2ccccc12
InChIInChI=1S/C24H15F2N5O3/c25-13-5-12(6-14(26)7-13)22(32)29-11-15-8-19(29)21-23(33)31(24(34)30(15)21)20-10-28-18(9-27)16-3-1-2-4-17(16)20/h1-7,10,15,19,33H,8,11H2/t15-,19?/m1/s1
InChIKeyKOXUPXJDWISVMD-NYRJJRHWSA-N
XLogP3.18
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile with MolForge

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Related Compounds

4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91429347
4-[(1S,7S)-8-(cyclopropanecarbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91254134
methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate
CID 91104958
5-[8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylpyridine-2-carbonitrile
CID 90721387
4-[(1R)-5-hydroxy-3-oxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91279236
4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 90843224
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
methyl 2-[(1S,7S)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-4-oxobutanoate
CID 91272178
5-[5-hydroxy-3-oxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91379717
5-[(1R)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91571936
5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91300418
(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90895660

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile (CID 91280289) is 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile is N#Cc1ncc(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)c3cc(F)cc(F)c3)C2)c2ccccc12.
What is the InChIKey of 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The InChIKey is KOXUPXJDWISVMD-NYRJJRHWSA-N. The full InChI is InChI=1S/C24H15F2N5O3/c25-13-5-12(6-14(26)7-13)22(32)29-11-15-8-19(29)21-23(33)31(24(34)30(15)21)20-10-28-18(9-27)16-3-1-2-4-17(16)20/h1-7,10,15,19,33H,8,11H2/t15-,19?/m1/s1.
What are the key properties of 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 459.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 91280289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).