8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

C21H23NO2 — CID 59214068

IUPAC8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1C=C2CCN(Cc3ccco3)CC2(Cc2ccccc2)CC1
InChIInChI=1S/C21H23NO2/c23-19-8-10-21(14-17-5-2-1-3-6-17)16-22(11-9-18(21)13-19)15-20-7-4-12-24-20/h1-7,12-13H,8-11,14-16H2
InChIKeyLAMVUDVWPGPDRT-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.00
Rot. Bonds4

About 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 59214068) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID59214068
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1C=C2CCN(Cc3ccco3)CC2(Cc2ccccc2)CC1
InChIInChI=1S/C21H23NO2/c23-19-8-10-21(14-17-5-2-1-3-6-17)16-22(11-9-18(21)13-19)15-20-7-4-12-24-20/h1-7,12-13H,8-11,14-16H2
InChIKeyLAMVUDVWPGPDRT-UHFFFAOYSA-N
XLogP4.00
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (CID 59214068) is 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is O=C1C=C2CCN(Cc3ccco3)CC2(Cc2ccccc2)CC1.
What is the InChIKey of 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is LAMVUDVWPGPDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c23-19-8-10-21(14-17-5-2-1-3-6-17)16-22(11-9-18(21)13-19)15-20-7-4-12-24-20/h1-7,12-13H,8-11,14-16H2.
What are the key properties of 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 321.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 59214068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).