(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

C25H28FN3O — CID 166511124

IUPAC(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
SMILESFc1ccc([C@H]2c3ccccc3CCN2C2=N[C@@H](C34CCN(CC3)CC4)CO2)cc1
InChIInChI=1S/C25H28FN3O/c26-20-7-5-19(6-8-20)23-21-4-2-1-3-18(21)9-13-29(23)24-27-22(17-30-24)25-10-14-28(15-11-25)16-12-25/h1-8,22-23H,9-17H2/t22-,23+/m1/s1
InChIKeyKVXYOTHEEWZVAE-PKTZIBPZSA-N
MW405.52 g/mol
LogP4.01
Rot. Bonds2

About (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

(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 (PubChem CID 166511124) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166511124
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name(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
SMILESFc1ccc([C@H]2c3ccccc3CCN2C2=N[C@@H](C34CCN(CC3)CC4)CO2)cc1
InChIInChI=1S/C25H28FN3O/c26-20-7-5-19(6-8-20)23-21-4-2-1-3-18(21)9-13-29(23)24-27-22(17-30-24)25-10-14-28(15-11-25)16-12-25/h1-8,22-23H,9-17H2/t22-,23+/m1/s1
InChIKeyKVXYOTHEEWZVAE-PKTZIBPZSA-N
XLogP4.01
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

[(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
(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
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
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene
CID 175792666
(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 175775421
(3S)-2'-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 166511146
[(2S,5S)-2-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 175749309
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 167581445
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
pyridin-2-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390496

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc([C@H]2c3ccccc3CCN2C2=N[C@@H](C34CCN(CC3)CC4)CO2)cc1.
What is the InChIKey of (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?
The InChIKey is KVXYOTHEEWZVAE-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H28FN3O/c26-20-7-5-19(6-8-20)23-21-4-2-1-3-18(21)9-13-29(23)24-27-22(17-30-24)25-10-14-28(15-11-25)16-12-25/h1-8,22-23H,9-17H2/t22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.52 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166511124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).