6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one

C20H21NO3 — CID 68967237

IUPAC6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(C1CCCc3ccccc31)C2
InChIInChI=1S/C20H21NO3/c1-23-17-11-10-14-12-21(20(22)18(14)19(17)24-2)16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-11,16H,5,7,9,12H2,1-2H3
InChIKeyVKAVWMHVIOKXFC-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.74
Rot. Bonds3

About 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one

6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one (PubChem CID 68967237) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one
PubChem CID68967237
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(C1CCCc3ccccc31)C2
InChIInChI=1S/C20H21NO3/c1-23-17-11-10-14-12-21(20(22)18(14)19(17)24-2)16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-11,16H,5,7,9,12H2,1-2H3
InChIKeyVKAVWMHVIOKXFC-UHFFFAOYSA-N
XLogP3.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one?
The IUPAC name of 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one (CID 68967237) is 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one is COc1ccc2c(c1OC)C(=O)N(C1CCCc3ccccc31)C2.
What is the InChIKey of 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one?
The InChIKey is VKAVWMHVIOKXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-23-17-11-10-14-12-21(20(22)18(14)19(17)24-2)16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-11,16H,5,7,9,12H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one?
6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one has a molecular weight of 323.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 68967237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).