[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C20H22ClFN2O2 — CID 95269639

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H22ClFN2O2/c1-12-17(19(23-26-12)18-14(21)8-4-9-15(18)22)20(25)24-11-5-7-13-6-2-3-10-16(13)24/h4,8-9,13,16H,2-3,5-7,10-11H2,1H3/t13-,16+/m1/s1
InChIKeyIMUPVHUDOGQLTJ-CJNGLKHVSA-N
MW376.86 g/mol
LogP5.24
Rot. Bonds2

About [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 95269639) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID95269639
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H22ClFN2O2/c1-12-17(19(23-26-12)18-14(21)8-4-9-15(18)22)20(25)24-11-5-7-13-6-2-3-10-16(13)24/h4,8-9,13,16H,2-3,5-7,10-11H2,1H3/t13-,16+/m1/s1
InChIKeyIMUPVHUDOGQLTJ-CJNGLKHVSA-N
XLogP5.24
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone with MolForge

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Related Compounds

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 50746969
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 50809168
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 93070162
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 52726149
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 34342771
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7395445
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529318
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 120660254
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 23146306
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119517807
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-cyclopropylpyrazol-1-yl)methanone
CID 3821344
(2-chloro-6-fluorophenyl)-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 46366289

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 95269639) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is IMUPVHUDOGQLTJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-12-17(19(23-26-12)18-14(21)8-4-9-15(18)22)20(25)24-11-5-7-13-6-2-3-10-16(13)24/h4,8-9,13,16H,2-3,5-7,10-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 376.86 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 95269639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).