5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid

C17H14F2N2O2 — CID 123884095

IUPAC5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
SMILESCC1C2CCC1(C(=O)O)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C17H14F2N2O2/c1-8-9-5-6-17(8,16(22)23)15-10(9)7-13(20-21-15)14-11(18)3-2-4-12(14)19/h2-4,7-9H,5-6H2,1H3,(H,22,23)
InChIKeyJXLYTJMKSWGKNH-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.27
Rot. Bonds2

About 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid

5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid (PubChem CID 123884095) has the molecular formula C17H14F2N2O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
PubChem CID123884095
Molecular FormulaC17H14F2N2O2
Molecular Weight316.31 g/mol
Exact Mass316.10
IUPAC Name5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
SMILESCC1C2CCC1(C(=O)O)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C17H14F2N2O2/c1-8-9-5-6-17(8,16(22)23)15-10(9)7-13(20-21-15)14-11(18)3-2-4-12(14)19/h2-4,7-9H,5-6H2,1H3,(H,22,23)
InChIKeyJXLYTJMKSWGKNH-UHFFFAOYSA-N
XLogP3.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-1,2,4-oxadiazole
CID 123675251
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
(3,3-difluoroazetidin-1-yl)-[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 123616324
(1S)-1-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]ethane-1,2-diol
CID 139440296
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
1-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]cyclopropane-1-carboxamide
CID 122683618
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate
CID 118044844
(2R)-2-[[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134273909
(2R)-2-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134262407
5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one
CID 155049208

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The IUPAC name of 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid (CID 123884095) is 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The canonical SMILES for 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid is CC1C2CCC1(C(=O)O)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
The InChIKey is JXLYTJMKSWGKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2/c1-8-9-5-6-17(8,16(22)23)15-10(9)7-13(20-21-15)14-11(18)3-2-4-12(14)19/h2-4,7-9H,5-6H2,1H3,(H,22,23).
What are the key properties of 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid?
5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 123884095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).