(2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid

C30H29F2NO6 — CID 155393824

IUPAC(2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid
SMILESCc1cc(OCCC(C)(O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2C(=C3)[C@@H]2C(=O)O)c(F)cc1F
InChIInChI=1S/C30H29F2NO6/c1-15-6-19(38-5-4-30(3,37)14-34)7-16(2)26(15)20-9-18(23(31)11-24(20)32)13-39-25-10-17-8-21-27(22(17)12-33-25)28(21)29(35)36/h6-12,27-28,34,37H,4-5,13-14H2,1-3H3,(H,35,36)/t27-,28+,30?/m1/s1
InChIKeyWVZOJENNOMKXII-FBMPGHKGSA-N
MW537.56 g/mol
LogP4.93
Rot. Bonds10

About (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid

(2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid (PubChem CID 155393824) has the molecular formula C30H29F2NO6 and a molecular weight of 537.56 g/mol. Its IUPAC name is (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid
PubChem CID155393824
Molecular FormulaC30H29F2NO6
Molecular Weight537.56 g/mol
Exact Mass537.20
IUPAC Name(2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid
SMILESCc1cc(OCCC(C)(O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2C(=C3)[C@@H]2C(=O)O)c(F)cc1F
InChIInChI=1S/C30H29F2NO6/c1-15-6-19(38-5-4-30(3,37)14-34)7-16(2)26(15)20-9-18(23(31)11-24(20)32)13-39-25-10-17-8-21-27(22(17)12-33-25)28(21)29(35)36/h6-12,27-28,34,37H,4-5,13-14H2,1-3H3,(H,35,36)/t27-,28+,30?/m1/s1
InChIKeyWVZOJENNOMKXII-FBMPGHKGSA-N
XLogP4.93
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid with MolForge

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Related Compounds

4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol
CID 134387716
(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
tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122511267
1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[4-[2,4-difluoro-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol;1-[(2S,3S,4R)-8-[[5-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[5-[4-[(3S)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 158316517
(2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol
CID 118086756
2-methylpropyl 8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123644518
2-methylpropyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 144844576
(2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol
CID 144825738
4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol
CID 122414218
(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
1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159229328
4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
CID 144825583

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid?
The IUPAC name of (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid (CID 155393824) is (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid?
The canonical SMILES for (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid is Cc1cc(OCCC(C)(O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2C(=C3)[C@@H]2C(=O)O)c(F)cc1F.
What is the InChIKey of (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid?
The InChIKey is WVZOJENNOMKXII-FBMPGHKGSA-N. The full InChI is InChI=1S/C30H29F2NO6/c1-15-6-19(38-5-4-30(3,37)14-34)7-16(2)26(15)20-9-18(23(31)11-24(20)32)13-39-25-10-17-8-21-27(22(17)12-33-25)28(21)29(35)36/h6-12,27-28,34,37H,4-5,13-14H2,1-3H3,(H,35,36)/t27-,28+,30?/m1/s1.
What are the key properties of (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid?
(2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid has a molecular weight of 537.56 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-[[5-[4-(3,4-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),4,6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 155393824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).