4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole

C21H27F2N3O — CID 72838432

IUPAC4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2c(C)noc2C)C3)c(F)c1F
InChIInChI=1S/C21H27F2N3O/c1-13-4-6-17(21(23)20(13)22)10-26-9-16-5-7-18(26)11-25(8-16)12-19-14(2)24-27-15(19)3/h4,6,16,18H,5,7-12H2,1-3H3/t16-,18+/m0/s1
InChIKeyWZANNAUSSJVGRB-FUHWJXTLSA-N
MW375.46 g/mol
LogP3.97
Rot. Bonds4

About 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 72838432) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID72838432
Molecular FormulaC21H27F2N3O
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC Name4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2c(C)noc2C)C3)c(F)c1F
InChIInChI=1S/C21H27F2N3O/c1-13-4-6-17(21(23)20(13)22)10-26-9-16-5-7-18(26)11-25(8-16)12-19-14(2)24-27-15(19)3/h4,6,16,18H,5,7-12H2,1-3H3/t16-,18+/m0/s1
InChIKeyWZANNAUSSJVGRB-FUHWJXTLSA-N
XLogP3.97
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
CID 133115943
3,5-dimethyl-4-[[(1S,5R)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
CID 72875542
2-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
CID 72890514
2-[[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 72855069
4-[[6-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 156606892
3,5-dimethyl-4-[[(1S,5R)-6-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
CID 72864834
(2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72925043
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(oxan-4-yl)methanone
CID 72872464
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-methylthiophen-2-yl)methanone
CID 72877227
1-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 133137783
(5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133137641
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 72912571

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 72838432) is 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2c(C)noc2C)C3)c(F)c1F.
What is the InChIKey of 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is WZANNAUSSJVGRB-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H27F2N3O/c1-13-4-6-17(21(23)20(13)22)10-26-9-16-5-7-18(26)11-25(8-16)12-19-14(2)24-27-15(19)3/h4,6,16,18H,5,7-12H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 375.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 72838432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).