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

C27H24F3N3O2 — CID 155223678

IUPAC4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)cc1F
InChIInChI=1S/C27H24F3N3O2/c28-22-2-1-3-23(29)25(22)26-21(27(35-32-26)15-4-5-15)14-34-20-10-17-8-9-18(11-20)33(17)19-7-6-16(13-31)24(30)12-19/h1-3,6-7,12,15,17-18,20H,4-5,8-11,14H2
InChIKeyDTYDVBKSCFIWJD-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.22
Rot. Bonds6

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

4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzonitrile (PubChem CID 155223678) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 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]-2-fluorobenzonitrile.

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]-2-fluorobenzonitrile
PubChem CID155223678
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)cc1F
InChIInChI=1S/C27H24F3N3O2/c28-22-2-1-3-23(29)25(22)26-21(27(35-32-26)15-4-5-15)14-34-20-10-17-8-9-18(11-20)33(17)19-7-6-16(13-31)24(30)12-19/h1-3,6-7,12,15,17-18,20H,4-5,8-11,14H2
InChIKeyDTYDVBKSCFIWJD-UHFFFAOYSA-N
XLogP6.22
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
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]-2-fluorobenzonitrile with MolForge

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Related Compounds

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
methyl 4-cyano-2-[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-carboxylate
CID 164523110
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
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
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 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
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
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
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
3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 170222518

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]-2-fluorobenzonitrile?
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]-2-fluorobenzonitrile (CID 155223678) is 4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzonitrile.
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]-2-fluorobenzonitrile?
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]-2-fluorobenzonitrile is N#Cc1ccc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)cc1F.
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]-2-fluorobenzonitrile?
The InChIKey is DTYDVBKSCFIWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c28-22-2-1-3-23(29)25(22)26-21(27(35-32-26)15-4-5-15)14-34-20-10-17-8-9-18(11-20)33(17)19-7-6-16(13-31)24(30)12-19/h1-3,6-7,12,15,17-18,20H,4-5,8-11,14H2.
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]-2-fluorobenzonitrile?
4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluorobenzonitrile has a molecular weight of 479.50 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 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]-2-fluorobenzonitrile is sourced from PubChem (CID 155223678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).