4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid

C27H24F4N2O4 — CID 67985241

IUPAC4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)c(F)c1
InChIInChI=1S/C27H24F4N2O4/c28-19-2-1-3-20(29)23(19)24-18(26(37-32-24)13-4-5-13)12-36-17-10-15-6-7-16(11-17)33(15)25-21(30)8-14(27(34)35)9-22(25)31/h1-3,8-9,13,15-17H,4-7,10-12H2,(H,34,35)
InChIKeyFPGUFHDNULHFIV-UHFFFAOYSA-N
MW516.49 g/mol
LogP6.19
Rot. Bonds7

About 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid

4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid (PubChem CID 67985241) has the molecular formula C27H24F4N2O4 and a molecular weight of 516.49 g/mol. Its IUPAC name is 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid
PubChem CID67985241
Molecular FormulaC27H24F4N2O4
Molecular Weight516.49 g/mol
Exact Mass516.17
IUPAC Name4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)c(F)c1
InChIInChI=1S/C27H24F4N2O4/c28-19-2-1-3-20(29)23(19)24-18(26(37-32-24)13-4-5-13)12-36-17-10-15-6-7-16(11-17)33(15)25-21(30)8-14(27(34)35)9-22(25)31/h1-3,8-9,13,15-17H,4-7,10-12H2,(H,34,35)
InChIKeyFPGUFHDNULHFIV-UHFFFAOYSA-N
XLogP6.19
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59054383
2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
CID 118421662
2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid
CID 67985077
5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid
CID 140625216
tert-butyl (1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 174228769
methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate
CID 118421767
2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 130282269
6-[3-[[5-cyclopropyl-3-(2-fluoro-6-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyridine-3-carboxylic acid
CID 67985095
methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 59054314
4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzonitrile
CID 155223678
methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
CID 118407676
methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
CID 118421764

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid (CID 67985241) is 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)c(F)c1.
What is the InChIKey of 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid?
The InChIKey is FPGUFHDNULHFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O4/c28-19-2-1-3-20(29)23(19)24-18(26(37-32-24)13-4-5-13)12-36-17-10-15-6-7-16(11-17)33(15)25-21(30)8-14(27(34)35)9-22(25)31/h1-3,8-9,13,15-17H,4-7,10-12H2,(H,34,35).
What are the key properties of 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid?
4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid has a molecular weight of 516.49 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 67985241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).