4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

C20H20Cl2N4O2 — CID 155284528

IUPAC4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILES[N-]=[N+]=N[C@H]1C[C@@H]2C[C@H]1C[C@@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C20H20Cl2N4O2/c21-14-2-1-3-15(22)18(14)19-13(20(28-25-19)10-4-5-10)9-27-17-8-11-6-12(17)7-16(11)24-26-23/h1-3,10-12,16-17H,4-9H2/t11-,12-,16-,17-/m0/s1
InChIKeyHGFCMFFMHXJHOT-SYWGBEHUSA-N
MW419.31 g/mol
LogP6.52
Rot. Bonds6

About 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (PubChem CID 155284528) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
PubChem CID155284528
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILES[N-]=[N+]=N[C@H]1C[C@@H]2C[C@H]1C[C@@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C20H20Cl2N4O2/c21-14-2-1-3-15(22)18(14)19-13(20(28-25-19)10-4-5-10)9-27-17-8-11-6-12(17)7-16(11)24-26-23/h1-3,10-12,16-17H,4-9H2/t11-,12-,16-,17-/m0/s1
InChIKeyHGFCMFFMHXJHOT-SYWGBEHUSA-N
XLogP6.52
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole with MolForge

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Related Compounds

(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
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 153380475
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
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
(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
(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
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
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
CID 164566788
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The IUPAC name of 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) is 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.
What is the SMILES notation for 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The canonical SMILES for 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is [N-]=[N+]=N[C@H]1C[C@@H]2C[C@H]1C[C@@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.
What is the InChIKey of 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The InChIKey is HGFCMFFMHXJHOT-SYWGBEHUSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c21-14-2-1-3-15(22)18(14)19-13(20(28-25-19)10-4-5-10)9-27-17-8-11-6-12(17)7-16(11)24-26-23/h1-3,10-12,16-17H,4-9H2/t11-,12-,16-,17-/m0/s1.
What are the key properties of 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole has a molecular weight of 419.31 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is sourced from PubChem (CID 155284528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).