(5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one

C21H23Cl2NO3 — CID 121418867

IUPAC(5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COC1CC2CC[C@@H](C1)C2=O
InChIInChI=1S/C21H23Cl2NO3/c1-11(2)21-15(10-26-14-8-12-6-7-13(9-14)20(12)25)19(24-27-21)18-16(22)4-3-5-17(18)23/h3-5,11-14H,6-10H2,1-2H3/t12-,13?,14?/m0/s1
InChIKeyHHIAQIYXRAYIDI-HSBZDZAISA-N
MW408.33 g/mol
LogP6.05
Rot. Bonds5

About (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one

(5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one (PubChem CID 121418867) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
PubChem CID121418867
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name(5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COC1CC2CC[C@@H](C1)C2=O
InChIInChI=1S/C21H23Cl2NO3/c1-11(2)21-15(10-26-14-8-12-6-7-13(9-14)20(12)25)19(24-27-21)18-16(22)4-3-5-17(18)23/h3-5,11-14H,6-10H2,1-2H3/t12-,13?,14?/m0/s1
InChIKeyHHIAQIYXRAYIDI-HSBZDZAISA-N
XLogP6.05
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole
CID 158644669
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[4-(4-propan-2-ylphenyl)cyclohexyl]oxymethyl]-1,2-oxazole
CID 118240912
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid
CID 25204970
3-(2,6-dichlorophenyl)-4-[[(2R)-2-methylpiperidin-4-yl]methyl]-5-propan-2-yl-1,2-oxazole
CID 139461451
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
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121420795
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(5R,7R)-3-oxabicyclo[3.3.2]dec-1(9)-en-7-yl]oxymethyl]-1,2-oxazole
CID 163639279
CID 153394994
CID 153394994

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one?
The IUPAC name of (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one (CID 121418867) is (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one?
The canonical SMILES for (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COC1CC2CC[C@@H](C1)C2=O.
What is the InChIKey of (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one?
The InChIKey is HHIAQIYXRAYIDI-HSBZDZAISA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-11(2)21-15(10-26-14-8-12-6-7-13(9-14)20(12)25)19(24-27-21)18-16(22)4-3-5-17(18)23/h3-5,11-14H,6-10H2,1-2H3/t12-,13?,14?/m0/s1.
What are the key properties of (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one?
(5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one has a molecular weight of 408.33 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 121418867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).