8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline

C25H23FN2O2S — CID 55625791

IUPAC8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(Cc1cc(F)cc3cccnc13)CC2
InChIInChI=1S/C25H23FN2O2S/c1-29-21-13-16-7-9-28(15-18-12-19(26)11-17-5-3-8-27-24(17)18)25(23-6-4-10-31-23)20(16)14-22(21)30-2/h3-6,8,10-14,25H,7,9,15H2,1-2H3
InChIKeyHNTVDNMTJKUCCR-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.60
Rot. Bonds5

About 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline

8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline (PubChem CID 55625791) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline.

Molecular Properties

Compound Name8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline
PubChem CID55625791
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC Name8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(Cc1cc(F)cc3cccnc13)CC2
InChIInChI=1S/C25H23FN2O2S/c1-29-21-13-16-7-9-28(15-18-12-19(26)11-17-5-3-8-27-24(17)18)25(23-6-4-10-31-23)20(16)14-22(21)30-2/h3-6,8,10-14,25H,7,9,15H2,1-2H3
InChIKeyHNTVDNMTJKUCCR-UHFFFAOYSA-N
XLogP5.60
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline?
The IUPAC name of 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline (CID 55625791) is 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline.
What is the SMILES notation for 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline?
The canonical SMILES for 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline is COc1cc2c(cc1OC)C(c1cccs1)N(Cc1cc(F)cc3cccnc13)CC2.
What is the InChIKey of 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline?
The InChIKey is HNTVDNMTJKUCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-29-21-13-16-7-9-28(15-18-12-19(26)11-17-5-3-8-27-24(17)18)25(23-6-4-10-31-23)20(16)14-22(21)30-2/h3-6,8,10-14,25H,7,9,15H2,1-2H3.
What are the key properties of 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline?
8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline has a molecular weight of 434.54 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline is sourced from PubChem (CID 55625791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).