2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C21H22FN3O3 — CID 31397320

IUPAC2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN([C@@H](C)c1nnc(-c3ccc(F)cc3)o1)CC2
InChIInChI=1S/C21H22FN3O3/c1-13(20-23-24-21(28-20)14-4-6-17(22)7-5-14)25-9-8-15-10-18(26-2)19(27-3)11-16(15)12-25/h4-7,10-11,13H,8-9,12H2,1-3H3/t13-/m0/s1
InChIKeyBBDOQVFRCMJKKP-ZDUSSCGKSA-N
MW383.42 g/mol
LogP4.01
Rot. Bonds5

About 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 31397320) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID31397320
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN([C@@H](C)c1nnc(-c3ccc(F)cc3)o1)CC2
InChIInChI=1S/C21H22FN3O3/c1-13(20-23-24-21(28-20)14-4-6-17(22)7-5-14)25-9-8-15-10-18(26-2)19(27-3)11-16(15)12-25/h4-7,10-11,13H,8-9,12H2,1-3H3/t13-/m0/s1
InChIKeyBBDOQVFRCMJKKP-ZDUSSCGKSA-N
XLogP4.01
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 15990169
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CID 8760893
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CID 22433094
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CID 49705315
CID 49705315
CID 168679659
CID 168679659
CID 177371793
CID 177371793
CID 163671055
CID 163671055
CID 22433090
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CID 16273994
CID 16273994
CID 53150018
CID 53150018
CID 91787855
CID 91787855

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 31397320) is 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is COc1cc2c(cc1OC)CN([C@@H](C)c1nnc(-c3ccc(F)cc3)o1)CC2.
What is the InChIKey of 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is BBDOQVFRCMJKKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13(20-23-24-21(28-20)14-4-6-17(22)7-5-14)25-9-8-15-10-18(26-2)19(27-3)11-16(15)12-25/h4-7,10-11,13H,8-9,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 383.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 31397320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).