(5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole

C22H24FN3O — CID 166511191

IUPAC(5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
SMILESFc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H]([C@H]3CCCN3)O2)cc1
InChIInChI=1S/C22H24FN3O/c23-17-9-7-16(8-10-17)21-18-5-2-1-4-15(18)11-13-26(21)22-25-14-20(27-22)19-6-3-12-24-19/h1-2,4-5,7-10,19-21,24H,3,6,11-14H2/t19-,20+,21+/m1/s1
InChIKeyAQGOQMRSISAFLE-HKBOAZHASA-N
MW365.45 g/mol
LogP3.28
Rot. Bonds2

About (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole

(5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 166511191) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID166511191
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
SMILESFc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H]([C@H]3CCCN3)O2)cc1
InChIInChI=1S/C22H24FN3O/c23-17-9-7-16(8-10-17)21-18-5-2-1-4-15(18)11-13-26(21)22-25-14-20(27-22)19-6-3-12-24-19/h1-2,4-5,7-10,19-21,24H,3,6,11-14H2/t19-,20+,21+/m1/s1
InChIKeyAQGOQMRSISAFLE-HKBOAZHASA-N
XLogP3.28
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane
CID 167623262
(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
[(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
(1S)-1-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397523
(3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen
CID 163401877
(3aS,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
CID 163402055
[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451528
[(4aS,7R,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163402151
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 125041313
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
2-(2,3-dihydro-1-benzofuran-2-yl)piperidine
CID 54034431

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole (CID 166511191) is (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole is Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H]([C@H]3CCCN3)O2)cc1.
What is the InChIKey of (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is AQGOQMRSISAFLE-HKBOAZHASA-N. The full InChI is InChI=1S/C22H24FN3O/c23-17-9-7-16(8-10-17)21-18-5-2-1-4-15(18)11-13-26(21)22-25-14-20(27-22)19-6-3-12-24-19/h1-2,4-5,7-10,19-21,24H,3,6,11-14H2/t19-,20+,21+/m1/s1.
What are the key properties of (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole?
(5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 365.45 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 166511191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).