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

C119H123ClF8N4O18 — CID 158316517

IUPAC1-[(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
SMILESCC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OCC[C@@H](O)CO)cc5C)c(F)cc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OCC[C@H](O)CO)cc5C)c(F)cc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cc(F)c(OCC[C@@H](O)CO)cc5C)c(Cl)cc4F)ncc3[C@@H]21.Cc1cc(CCC(C)(O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)[C@@H]2[C@@H](C)[C@@H]2C3)c(F)cc1F
InChIInChI=1S/2C30H31F2NO5.C30H33F2NO3.C29H28ClF2NO5/c2*1-15-6-21(37-5-4-20(36)13-34)7-16(2)28(15)22-9-19(25(31)11-26(22)32)14-38-27-10-18-8-23-29(17(3)35)30(23)24(18)12-33-27;1-16-7-19(5-6-30(4,35)15-34)8-17(2)28(16)23-10-21(25(31)12-26(23)32)14-36-27-11-20-9-22-18(3)29(22)24(20)13-33-27;1-14-5-26(37-4-3-18(36)12-34)25(32)9-19(14)20-7-17(24(31)10-23(20)30)13-38-27-8-16-6-21-28(15(2)35)29(21)22(16)11-33-27/h2*6-7,9-12,20,23,29-30,34,36H,4-5,8,13-14H2,1-3H3;7-8,10-13,18,22,29,34-35H,5-6,9,14-15H2,1-4H3;5,7-11,18,21,28-29,34,36H,3-4,6,12-13H2,1-2H3/t20-,23+,29+,30-;20-,23-,29-,30+;18-,22-,29+,30?;18-,21+,28+,29-/m1001/s1
InChIKeyGOIBKIAHQFJALE-NPKPPYMSSA-N
MW2084.74 g/mol
LogP20.61
Rot. Bonds38

About 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

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 (PubChem CID 158316517) has the molecular formula C119H123ClF8N4O18 and a molecular weight of 2084.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158316517
Molecular FormulaC119H123ClF8N4O18
Molecular Weight2084.74 g/mol
Exact Mass2082.84
IUPAC Name1-[(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
SMILESCC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OCC[C@@H](O)CO)cc5C)c(F)cc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OCC[C@H](O)CO)cc5C)c(F)cc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cc(F)c(OCC[C@@H](O)CO)cc5C)c(Cl)cc4F)ncc3[C@@H]21.Cc1cc(CCC(C)(O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)[C@@H]2[C@@H](C)[C@@H]2C3)c(F)cc1F
InChIInChI=1S/2C30H31F2NO5.C30H33F2NO3.C29H28ClF2NO5/c2*1-15-6-21(37-5-4-20(36)13-34)7-16(2)28(15)22-9-19(25(31)11-26(22)32)14-38-27-10-18-8-23-29(17(3)35)30(23)24(18)12-33-27;1-16-7-19(5-6-30(4,35)15-34)8-17(2)28(16)23-10-21(25(31)12-26(23)32)14-36-27-11-20-9-22-18(3)29(22)24(20)13-33-27;1-14-5-26(37-4-3-18(36)12-34)25(32)9-19(14)20-7-17(24(31)10-23(20)30)13-38-27-8-16-6-21-28(15(2)35)29(21)22(16)11-33-27/h2*6-7,9-12,20,23,29-30,34,36H,4-5,8,13-14H2,1-3H3;7-8,10-13,18,22,29,34-35H,5-6,9,14-15H2,1-4H3;5,7-11,18,21,28-29,34,36H,3-4,6,12-13H2,1-2H3/t20-,23+,29+,30-;20-,23-,29-,30+;18-,22-,29+,30?;18-,21+,28+,29-/m1001/s1
InChIKeyGOIBKIAHQFJALE-NPKPPYMSSA-N
XLogP20.61
TPSA329.22 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002084.74
LogP ≤ 520.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
CID 134386588
(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-[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
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
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
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-[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
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
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
4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol
CID 134387717
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OCC[C@@H](O)CO)cc5C)c(F)cc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OCC[C@H](O)CO)cc5C)c(F)cc4F)ncc3[C@@H]21.CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cc(F)c(OCC[C@@H](O)CO)cc5C)c(Cl)cc4F)ncc3[C@@H]21.Cc1cc(CCC(C)(O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)[C@@H]2[C@@H](C)[C@@H]2C3)c(F)cc1F.
What is the InChIKey of 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?
The InChIKey is GOIBKIAHQFJALE-NPKPPYMSSA-N. The full InChI is InChI=1S/2C30H31F2NO5.C30H33F2NO3.C29H28ClF2NO5/c2*1-15-6-21(37-5-4-20(36)13-34)7-16(2)28(15)22-9-19(25(31)11-26(22)32)14-38-27-10-18-8-23-29(17(3)35)30(23)24(18)12-33-27;1-16-7-19(5-6-30(4,35)15-34)8-17(2)28(16)23-10-21(25(31)12-26(23)32)14-36-27-11-20-9-22-18(3)29(22)24(20)13-33-27;1-14-5-26(37-4-3-18(36)12-34)25(32)9-19(14)20-7-17(24(31)10-23(20)30)13-38-27-8-16-6-21-28(15(2)35)29(21)22(16)11-33-27/h2*6-7,9-12,20,23,29-30,34,36H,4-5,8,13-14H2,1-3H3;7-8,10-13,18,22,29,34-35H,5-6,9,14-15H2,1-4H3;5,7-11,18,21,28-29,34,36H,3-4,6,12-13H2,1-2H3/t20-,23+,29+,30-;20-,23-,29-,30+;18-,22-,29+,30?;18-,21+,28+,29-/m1001/s1.
What are the key properties of 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?
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 has a molecular weight of 2084.74 g/mol, XLogP of 20.61, 38 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158316517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).