(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

C22H17F4N3O3 — CID 91471200

IUPAC(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
SMILESO=C(c1ccccc1CF)N1CC2C[C@@H]1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C22H17F4N3O3/c23-10-12-4-1-2-7-16(12)19(30)27-11-15-9-17(27)18-20(31)29(21(32)28(15)18)14-6-3-5-13(8-14)22(24,25)26/h1-8,15,17,31H,9-11H2/t15?,17-/m1/s1
InChIKeyUVTAYMBENVXBMK-OMOCHNIRSA-N
MW447.39 g/mol
LogP3.97
Rot. Bonds3

About (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

(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 (PubChem CID 91471200) has the molecular formula C22H17F4N3O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91471200
Molecular FormulaC22H17F4N3O3
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Name(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
SMILESO=C(c1ccccc1CF)N1CC2C[C@@H]1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C22H17F4N3O3/c23-10-12-4-1-2-7-16(12)19(30)27-11-15-9-17(27)18-20(31)29(21(32)28(15)18)14-6-3-5-13(8-14)22(24,25)26/h1-8,15,17,31H,9-11H2/t15?,17-/m1/s1
InChIKeyUVTAYMBENVXBMK-OMOCHNIRSA-N
XLogP3.97
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90739298
(7R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90937431
(1S,7R)-5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91170027
5-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91060859
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-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
(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-[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-[(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
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
(6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59810894
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1CF)N1CC2C[C@@H]1c1c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)n12.
What is the InChIKey of (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?
The InChIKey is UVTAYMBENVXBMK-OMOCHNIRSA-N. The full InChI is InChI=1S/C22H17F4N3O3/c23-10-12-4-1-2-7-16(12)19(30)27-11-15-9-17(27)18-20(31)29(21(32)28(15)18)14-6-3-5-13(8-14)22(24,25)26/h1-8,15,17,31H,9-11H2/t15?,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91471200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).