4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid

C26H27F2N3O3 — CID 178167261

IUPAC4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1C[C@@H]2[C@@H]3[C@H](CN2C[C@H]1c1ccc(C(=O)O)cc1)C3(F)F
InChIInChI=1S/C26H27F2N3O3/c1-14-9-22(34-2)18(17-7-8-29-24(14)17)10-30-13-21-23-19(26(23,27)28)11-31(21)12-20(30)15-3-5-16(6-4-15)25(32)33/h3-9,19-21,23,29H,10-13H2,1-2H3,(H,32,33)/t19-,20-,21+,23-/m0/s1
InChIKeyCPMPFCSEKAARMC-QXUYBEEESA-N
MW467.52 g/mol
LogP4.31
Rot. Bonds5

About 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid

4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid (PubChem CID 178167261) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
PubChem CID178167261
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Name4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1C[C@@H]2[C@@H]3[C@H](CN2C[C@H]1c1ccc(C(=O)O)cc1)C3(F)F
InChIInChI=1S/C26H27F2N3O3/c1-14-9-22(34-2)18(17-7-8-29-24(14)17)10-30-13-21-23-19(26(23,27)28)11-31(21)12-20(30)15-3-5-16(6-4-15)25(32)33/h3-9,19-21,23,29H,10-13H2,1-2H3,(H,32,33)/t19-,20-,21+,23-/m0/s1
InChIKeyCPMPFCSEKAARMC-QXUYBEEESA-N
XLogP4.31
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid with MolForge

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Related Compounds

4-[(1R,2S,4R,8R)-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
CID 178167246
4-[(1S,2S,6R,10S)-11-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,11-diazatricyclo[6.4.0.02,6]dodecan-10-yl]benzoic acid
CID 178167237
4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid
CID 171840789
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid
CID 176842206
4-[4-ethyl-4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158270
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 168994269
4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158538
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid?
The IUPAC name of 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid (CID 178167261) is 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1C[C@@H]2[C@@H]3[C@H](CN2C[C@H]1c1ccc(C(=O)O)cc1)C3(F)F.
What is the InChIKey of 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid?
The InChIKey is CPMPFCSEKAARMC-QXUYBEEESA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-14-9-22(34-2)18(17-7-8-29-24(14)17)10-30-13-21-23-19(26(23,27)28)11-31(21)12-20(30)15-3-5-16(6-4-15)25(32)33/h3-9,19-21,23,29H,10-13H2,1-2H3,(H,32,33)/t19-,20-,21+,23-/m0/s1.
What are the key properties of 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid?
4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid has a molecular weight of 467.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid is sourced from PubChem (CID 178167261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).