1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

C30H31FN2O3 — CID 126705195

IUPAC1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
SMILESCOc1ncccc1C1CCC(C)(C)c2cc(F)c(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(C)=O)cc21
InChIInChI=1S/C30H31FN2O3/c1-16(34)27-22-10-17-12-26(33-14-23(17)28(22)27)36-15-18-11-21-19(20-6-5-9-32-29(20)35-4)7-8-30(2,3)24(21)13-25(18)31/h5-6,9,11-14,19,22,27-28H,7-8,10,15H2,1-4H3/t19?,22-,27-,28+/m0/s1
InChIKeyGNXGKFNGMFAGPI-MCQDQBDCSA-N
MW486.59 g/mol
LogP5.88
Rot. Bonds6

About 1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (PubChem CID 126705195) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]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-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
PubChem CID126705195
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
SMILESCOc1ncccc1C1CCC(C)(C)c2cc(F)c(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(C)=O)cc21
InChIInChI=1S/C30H31FN2O3/c1-16(34)27-22-10-17-12-26(33-14-23(17)28(22)27)36-15-18-11-21-19(20-6-5-9-32-29(20)35-4)7-8-30(2,3)24(21)13-25(18)31/h5-6,9,11-14,19,22,27-28H,7-8,10,15H2,1-4H3/t19?,22-,27-,28+/m0/s1
InChIKeyGNXGKFNGMFAGPI-MCQDQBDCSA-N
XLogP5.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone with MolForge

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Related Compounds

(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
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
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
ethyl (2S,3S,4R)-8-[[5-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]-2-fluoro-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524843
3-[[6-fluoro-1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-5-yl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 144962371
8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122511284
(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
lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
CID 159172388
8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526699
(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
(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
(3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
CID 144962320

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]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-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (CID 126705195) is 1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]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-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]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-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is COc1ncccc1C1CCC(C)(C)c2cc(F)c(COc3cc4c(cn3)[C@H]3[C@@H](C4)[C@@H]3C(C)=O)cc21.
What is the InChIKey of 1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The InChIKey is GNXGKFNGMFAGPI-MCQDQBDCSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-16(34)27-22-10-17-12-26(33-14-23(17)28(22)27)36-15-18-11-21-19(20-6-5-9-32-29(20)35-4)7-8-30(2,3)24(21)13-25(18)31/h5-6,9,11-14,19,22,27-28H,7-8,10,15H2,1-4H3/t19?,22-,27-,28+/m0/s1.
What are the key properties of 1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone has a molecular weight of 486.59 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is sourced from PubChem (CID 126705195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).