4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile

C16H12F3N3O3 — CID 90777854

IUPAC4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3C[C@H]2O)cc1C(F)(F)F
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)10-5-9(2-1-7(10)6-20)21-14(24)13-8-3-11(12(23)4-8)22(13)15(21)25/h1-2,5,8,11-12,23-24H,3-4H2/t8-,11+,12-/m1/s1
InChIKeyIHRNRPRMRQBHBF-JFUSQASVSA-N
MW351.28 g/mol
LogP2.03
Rot. Bonds1

About 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90777854) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90777854
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3C[C@H]2O)cc1C(F)(F)F
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)10-5-9(2-1-7(10)6-20)21-14(24)13-8-3-11(12(23)4-8)22(13)15(21)25/h1-2,5,8,11-12,23-24H,3-4H2/t8-,11+,12-/m1/s1
InChIKeyIHRNRPRMRQBHBF-JFUSQASVSA-N
XLogP2.03
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(1S,7S)-8-(3,3-dimethylbutanoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91180342
4-[(1S,7S)-5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91091832
(2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91467217
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91219564
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
2-(trifluoromethyl)-4-[(4S,7S)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91045445
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
4-[(1R,7R)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-iodobenzonitrile
CID 90894747
tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate
CID 91218953
4-[(5R,6R)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90962250

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile (CID 90777854) is 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3C[C@H]2O)cc1C(F)(F)F.
What is the InChIKey of 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IHRNRPRMRQBHBF-JFUSQASVSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c17-16(18,19)10-5-9(2-1-7(10)6-20)21-14(24)13-8-3-11(12(23)4-8)22(13)15(21)25/h1-2,5,8,11-12,23-24H,3-4H2/t8-,11+,12-/m1/s1.
What are the key properties of 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 351.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90777854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).