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

C17H13F3N4O4 — CID 91277607

IUPACmethyl 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
SMILES[C-]#[N+]c1ccc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)OC)C2)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O4/c1-21-11-4-3-8(5-10(11)17(18,19)20)24-14(25)13-12-6-9(23(13)15(24)26)7-22(12)16(27)28-2/h3-5,9,12,25H,6-7H2,2H3
InChIKeyNVGMZVARLDURFZ-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.98
Rot. Bonds1

About 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

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 (PubChem CID 91277607) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
PubChem CID91277607
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Namemethyl 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
SMILES[C-]#[N+]c1ccc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)OC)C2)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O4/c1-21-11-4-3-8(5-10(11)17(18,19)20)24-14(25)13-12-6-9(23(13)15(24)26)7-22(12)16(27)28-2/h3-5,9,12,25H,6-7H2,2H3
InChIKeyNVGMZVARLDURFZ-UHFFFAOYSA-N
XLogP2.98
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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,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
5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90739298
(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-[(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
(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
(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
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-methoxyphenyl) 5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91395737
[(5S)-1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-ethylcarbamate
CID 91395650
1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one
CID 90988204
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90950122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)OC)C2)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NVGMZVARLDURFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-21-11-4-3-8(5-10(11)17(18,19)20)24-14(25)13-12-6-9(23(13)15(24)26)7-22(12)16(27)28-2/h3-5,9,12,25H,6-7H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 394.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91277607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).