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

C19H12F3N5O3 — CID 91379717

IUPAC5-[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
SMILESN#Cc1ccc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C19H12F3N5O3/c20-19(21,22)17(29)25-8-10-6-13(25)15-16(28)27(18(30)26(10)15)12-4-3-9(7-23)14-11(12)2-1-5-24-14/h1-5,10,13,28H,6,8H2
InChIKeyDYPOHBVSPFBCMD-UHFFFAOYSA-N
MW415.33 g/mol
LogP2.15
Rot. Bonds1

About 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

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 (PubChem CID 91379717) has the molecular formula C19H12F3N5O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID91379717
Molecular FormulaC19H12F3N5O3
Molecular Weight415.33 g/mol
Exact Mass415.09
IUPAC Name5-[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
SMILESN#Cc1ccc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C19H12F3N5O3/c20-19(21,22)17(29)25-8-10-6-13(25)15-16(28)27(18(30)26(10)15)12-4-3-9(7-23)14-11(12)2-1-5-24-14/h1-5,10,13,28H,6,8H2
InChIKeyDYPOHBVSPFBCMD-UHFFFAOYSA-N
XLogP2.15
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91534570
propan-2-yl (1S,7S)-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91002904
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
(4-methoxyphenyl) (1S,7S)-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 90888375
5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91217275
(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
5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91259213
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-(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
tert-butyl (1S,7S)-4-(4-cyanonaphthalen-1-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91158285
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 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?
The InChIKey is DYPOHBVSPFBCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O3/c20-19(21,22)17(29)25-8-10-6-13(25)15-16(28)27(18(30)26(10)15)12-4-3-9(7-23)14-11(12)2-1-5-24-14/h1-5,10,13,28H,6,8H2.
What are the key properties of 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?
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 has a molecular weight of 415.33 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91379717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).