(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]

C24H25F2N3O — CID 166511146

IUPAC(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]
SMILESFc1cc(F)cc([C@H]2c3ccccc3CCN2C2=NC[C@]3(CN4CCC3CC4)O2)c1
InChIInChI=1S/C24H25F2N3O/c25-19-11-17(12-20(26)13-19)22-21-4-2-1-3-16(21)5-10-29(22)23-27-14-24(30-23)15-28-8-6-18(24)7-9-28/h1-4,11-13,18,22H,5-10,14-15H2/t22-,24+/m0/s1
InChIKeyWKNPXTBSYHTTGV-LADGPHEKSA-N
MW409.48 g/mol
LogP3.76
Rot. Bonds1

About (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]

(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] (PubChem CID 166511146) has the molecular formula C24H25F2N3O and a molecular weight of 409.48 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID166511146
Molecular FormulaC24H25F2N3O
Molecular Weight409.48 g/mol
Exact Mass409.20
IUPAC Name(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]
SMILESFc1cc(F)cc([C@H]2c3ccccc3CCN2C2=NC[C@]3(CN4CCC3CC4)O2)c1
InChIInChI=1S/C24H25F2N3O/c25-19-11-17(12-20(26)13-19)22-21-4-2-1-3-16(21)5-10-29(22)23-27-14-24(30-23)15-28-8-6-18(24)7-9-28/h1-4,11-13,18,22H,5-10,14-15H2/t22-,24+/m0/s1
InChIKeyWKNPXTBSYHTTGV-LADGPHEKSA-N
XLogP3.76
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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] with MolForge

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Related Compounds

(5R)-2-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 166511142
(5R)-2-[(1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 166511233
2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene
CID 175792666
(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 156731741
N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine
CID 167275231
(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-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397360
(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
(1-methylpiperidin-4-yl)methyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397683
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)-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
(5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 166511202

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is Fc1cc(F)cc([C@H]2c3ccccc3CCN2C2=NC[C@]3(CN4CCC3CC4)O2)c1.
What is the InChIKey of (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]?
The InChIKey is WKNPXTBSYHTTGV-LADGPHEKSA-N. The full InChI is InChI=1S/C24H25F2N3O/c25-19-11-17(12-20(26)13-19)22-21-4-2-1-3-16(21)5-10-29(22)23-27-14-24(30-23)15-28-8-6-18(24)7-9-28/h1-4,11-13,18,22H,5-10,14-15H2/t22-,24+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 409.48 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 166511146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).