4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

C20H22Cl2N2O2 — CID 153380475

IUPAC4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@H]1C[C@@H]2CC[C@H]1CN2
InChIInChI=1S/C20H22Cl2N2O2/c21-15-2-1-3-16(22)18(15)19-14(20(26-24-19)11-4-5-11)10-25-17-8-13-7-6-12(17)9-23-13/h1-3,11-13,17,23H,4-10H2/t12-,13-,17-/m0/s1
InChIKeySJCWZRITYUMVJH-DCGLDWPTSA-N
MW393.31 g/mol
LogP5.18
Rot. Bonds5

About 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (PubChem CID 153380475) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
PubChem CID153380475
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@H]1C[C@@H]2CC[C@H]1CN2
InChIInChI=1S/C20H22Cl2N2O2/c21-15-2-1-3-16(22)18(15)19-14(20(26-24-19)11-4-5-11)10-25-17-8-13-7-6-12(17)9-23-13/h1-3,11-13,17,23H,4-10H2/t12-,13-,17-/m0/s1
InChIKeySJCWZRITYUMVJH-DCGLDWPTSA-N
XLogP5.18
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;hydroiodide
CID 134285103
(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol
CID 155284491
(5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146540964
(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139345692
4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 155284528
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
CID 164566788
(3R,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3S,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159143355
bicyclo[2.2.1]hept-5-en-2-ol;4-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 161162176
benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 153418796
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
4-[[(7S,8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 134400328

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The IUPAC name of 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (CID 153380475) is 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.
What is the SMILES notation for 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The canonical SMILES for 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@H]1C[C@@H]2CC[C@H]1CN2.
What is the InChIKey of 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The InChIKey is SJCWZRITYUMVJH-DCGLDWPTSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c21-15-2-1-3-16(22)18(15)19-14(20(26-24-19)11-4-5-11)10-25-17-8-13-7-6-12(17)9-23-13/h1-3,11-13,17,23H,4-10H2/t12-,13-,17-/m0/s1.
What are the key properties of 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole has a molecular weight of 393.31 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is sourced from PubChem (CID 153380475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).