[(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate

C22H22FN3O3 — CID 175827520

IUPAC[(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate
SMILESO=C(O[C@H]1COC(N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)=N1)N1CCC1
InChIInChI=1S/C22H22FN3O3/c23-17-8-6-16(7-9-17)20-18-5-2-1-4-15(18)10-13-26(20)21-24-19(14-28-21)29-22(27)25-11-3-12-25/h1-2,4-9,19-20H,3,10-14H2/t19-,20-/m0/s1
InChIKeyAMSGRCFTEAACKK-PMACEKPBSA-N
MW395.43 g/mol
LogP3.33
Rot. Bonds2

About [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate

[(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate (PubChem CID 175827520) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate
PubChem CID175827520
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate
SMILESO=C(O[C@H]1COC(N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)=N1)N1CCC1
InChIInChI=1S/C22H22FN3O3/c23-17-8-6-16(7-9-17)20-18-5-2-1-4-15(18)10-13-26(20)21-24-19(14-28-21)29-22(27)25-11-3-12-25/h1-2,4-9,19-20H,3,10-14H2/t19-,20-/m0/s1
InChIKeyAMSGRCFTEAACKK-PMACEKPBSA-N
XLogP3.33
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate with MolForge

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Related Compounds

(4S)-4-(1-azabicyclo[2.2.2]octan-4-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazole
CID 166511124
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
[(3S)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397491
(2,2,2-trifluoroacetyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390478
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390496
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166
1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 167564839

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate?
The IUPAC name of [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate (CID 175827520) is [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate.
What is the SMILES notation for [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate?
The canonical SMILES for [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate is O=C(O[C@H]1COC(N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)=N1)N1CCC1.
What is the InChIKey of [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate?
The InChIKey is AMSGRCFTEAACKK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-17-8-6-16(7-9-17)20-18-5-2-1-4-15(18)10-13-26(20)21-24-19(14-28-21)29-22(27)25-11-3-12-25/h1-2,4-9,19-20H,3,10-14H2/t19-,20-/m0/s1.
What are the key properties of [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate?
[(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl] azetidine-1-carboxylate is sourced from PubChem (CID 175827520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).