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

C31H32FNO3 — CID 126705211

IUPACethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc5c(cc4F)C(C)(C)CC5c4ccccc4C)ncc3[C@@H]21
InChIInChI=1S/C31H32FNO3/c1-5-35-30(34)29-22-10-18-12-27(33-15-24(18)28(22)29)36-16-19-11-21-23(20-9-7-6-8-17(20)2)14-31(3,4)25(21)13-26(19)32/h6-9,11-13,15,22-23,28-29H,5,10,14,16H2,1-4H3/t22-,23?,28-,29+/m1/s1
InChIKeyHCLYWZCVLDCXBQ-WFAVOUNOSA-N
MW485.60 g/mol
LogP6.37
Rot. Bonds6

About 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

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 (PubChem CID 126705211) has the molecular formula C31H32FNO3 and a molecular weight of 485.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126705211
Molecular FormulaC31H32FNO3
Molecular Weight485.60 g/mol
Exact Mass485.24
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc5c(cc4F)C(C)(C)CC5c4ccccc4C)ncc3[C@@H]21
InChIInChI=1S/C31H32FNO3/c1-5-35-30(34)29-22-10-18-12-27(33-15-24(18)28(22)29)36-16-19-11-21-23(20-9-7-6-8-17(20)2)14-31(3,4)25(21)13-26(19)32/h6-9,11-13,15,22-23,28-29H,5,10,14,16H2,1-4H3/t22-,23?,28-,29+/m1/s1
InChIKeyHCLYWZCVLDCXBQ-WFAVOUNOSA-N
XLogP6.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118526450
CID 123839830
CID 123839830
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
(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
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
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118086775
(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
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
ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123327933
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524853
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc5c(cc4F)C(C)(C)CC5c4ccccc4C)ncc3[C@@H]21.
What is the InChIKey of 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?
The InChIKey is HCLYWZCVLDCXBQ-WFAVOUNOSA-N. The full InChI is InChI=1S/C31H32FNO3/c1-5-35-30(34)29-22-10-18-12-27(33-15-24(18)28(22)29)36-16-19-11-21-23(20-9-7-6-8-17(20)2)14-31(3,4)25(21)13-26(19)32/h6-9,11-13,15,22-23,28-29H,5,10,14,16H2,1-4H3/t22-,23?,28-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.60 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126705211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).