3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

C26H24FN3O4 — CID 31444870

IUPAC3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(-c3ccc(F)cc3)oc1=O)CC2
InChIInChI=1S/C26H24FN3O4/c1-32-22-14-19-12-13-29(24(17-6-4-3-5-7-17)21(19)15-23(22)33-2)16-30-26(31)34-25(28-30)18-8-10-20(27)11-9-18/h3-11,14-15,24H,12-13,16H2,1-2H3/t24-/m0/s1
InChIKeyGZUSXPGDNUIPCK-DEOSSOPVSA-N
MW461.49 g/mol
LogP4.26
Rot. Bonds6

About 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 31444870) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID31444870
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(-c3ccc(F)cc3)oc1=O)CC2
InChIInChI=1S/C26H24FN3O4/c1-32-22-14-19-12-13-29(24(17-6-4-3-5-7-17)21(19)15-23(22)33-2)16-30-26(31)34-25(28-30)18-8-10-20(27)11-9-18/h3-11,14-15,24H,12-13,16H2,1-2H3/t24-/m0/s1
InChIKeyGZUSXPGDNUIPCK-DEOSSOPVSA-N
XLogP4.26
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 17463202
(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41173467
3-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17474158
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
5-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 31392658
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
CID 11529933
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
(5R)-3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 25478161
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 24756739
1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11696400
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 31444870) is 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(-c3ccc(F)cc3)oc1=O)CC2.
What is the InChIKey of 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is GZUSXPGDNUIPCK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-32-22-14-19-12-13-29(24(17-6-4-3-5-7-17)21(19)15-23(22)33-2)16-30-26(31)34-25(28-30)18-8-10-20(27)11-9-18/h3-11,14-15,24H,12-13,16H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 461.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 31444870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).