(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C27H24FNO4 — CID 126705235

IUPAC(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCc1ccccc1C1OCCc2cc(F)c(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc21
InChIInChI=1S/C27H24FNO4/c1-14-4-2-3-5-18(14)26-19-9-17(22(28)10-15(19)6-7-32-26)13-33-23-11-16-8-20-24(21(16)12-29-23)25(20)27(30)31/h2-5,9-12,20,24-26H,6-8,13H2,1H3,(H,30,31)/t20-,24-,25+,26?/m1/s1
InChIKeyUSTXSRXFSKZTMM-SLPRKMDESA-N
MW445.49 g/mol
LogP4.74
Rot. Bonds5

About (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 126705235) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID126705235
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCc1ccccc1C1OCCc2cc(F)c(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc21
InChIInChI=1S/C27H24FNO4/c1-14-4-2-3-5-18(14)26-19-9-17(22(28)10-15(19)6-7-32-26)13-33-23-11-16-8-20-24(21(16)12-29-23)25(20)27(30)31/h2-5,9-12,20,24-26H,6-8,13H2,1H3,(H,30,31)/t20-,24-,25+,26?/m1/s1
InChIKeyUSTXSRXFSKZTMM-SLPRKMDESA-N
XLogP4.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Related Compounds

8-[[3-fluoro-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123416287
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705221
ethyl (2S,3S,4R)-8-[[6-fluoro-1,1-dimethyl-3-(2-methylphenyl)-2,3-dihydroinden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 126705211
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122414240
CID 123839830
CID 123839830
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6-dihydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705222
(2S,3S,4R)-8-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 91669176
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871
5-(4-bromo-3,5-dimethylphenyl)-2-methylpentan-2-ol;(2S,3S,4R)-8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 159018805
(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 163469939
8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526266
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 126705235) is (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is Cc1ccccc1C1OCCc2cc(F)c(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc21.
What is the InChIKey of (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is USTXSRXFSKZTMM-SLPRKMDESA-N. The full InChI is InChI=1S/C27H24FNO4/c1-14-4-2-3-5-18(14)26-19-9-17(22(28)10-15(19)6-7-32-26)13-33-23-11-16-8-20-24(21(16)12-29-23)25(20)27(30)31/h2-5,9-12,20,24-26H,6-8,13H2,1H3,(H,30,31)/t20-,24-,25+,26?/m1/s1.
What are the key properties of (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 126705235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).