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

C23H17F3N4O3 — CID 91091832

IUPAC4-[(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
SMILESCc1cccc(C(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(C(F)(F)F)c4)c(=O)n23)c1
InChIInChI=1S/C23H17F3N4O3/c1-12-3-2-4-13(7-12)20(31)28-11-16-9-18(28)19-21(32)30(22(33)29(16)19)15-6-5-14(10-27)17(8-15)23(24,25)26/h2-8,16,18,32H,9,11H2,1H3/t16-,18-/m0/s1
InChIKeyFEONFROQQZKGOF-WMZOPIPTSA-N
MW454.41 g/mol
LogP3.69
Rot. Bonds2

About 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

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 (PubChem CID 91091832) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID91091832
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name4-[(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
SMILESCc1cccc(C(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(C(F)(F)F)c4)c(=O)n23)c1
InChIInChI=1S/C23H17F3N4O3/c1-12-3-2-4-13(7-12)20(31)28-11-16-9-18(28)19-21(32)30(22(33)29(16)19)15-6-5-14(10-27)17(8-15)23(24,25)26/h2-8,16,18,32H,9,11H2,1H3/t16-,18-/m0/s1
InChIKeyFEONFROQQZKGOF-WMZOPIPTSA-N
XLogP3.69
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[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
(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
2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91443622
5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91559971
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
methyl 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91277607
5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90739298
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
(7R)-8-[2-(fluoromethyl)benzoyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91471200
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91309566
2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91384074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(C(F)(F)F)c4)c(=O)n23)c1.
What is the InChIKey of 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?
The InChIKey is FEONFROQQZKGOF-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c1-12-3-2-4-13(7-12)20(31)28-11-16-9-18(28)19-21(32)30(22(33)29(16)19)15-6-5-14(10-27)17(8-15)23(24,25)26/h2-8,16,18,32H,9,11H2,1H3/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.41 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91091832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).