N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C20H20F2N2O5 — CID 2463905

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2
InChIInChI=1S/C20H20F2N2O5/c1-26-16-7-12-5-6-24(10-13(12)8-17(16)27-2)11-19(25)23-14-3-4-15-18(9-14)29-20(21,22)28-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,25)
InChIKeyULOHCOCPXAPYNC-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.02
Rot. Bonds5

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 2463905) has the molecular formula C20H20F2N2O5 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID2463905
Molecular FormulaC20H20F2N2O5
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2
InChIInChI=1S/C20H20F2N2O5/c1-26-16-7-12-5-6-24(10-13(12)8-17(16)27-2)11-19(25)23-14-3-4-15-18(9-14)29-20(21,22)28-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,25)
InChIKeyULOHCOCPXAPYNC-UHFFFAOYSA-N
XLogP3.02
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 2463905) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is ULOHCOCPXAPYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5/c1-26-16-7-12-5-6-24(10-13(12)8-17(16)27-2)11-19(25)23-14-3-4-15-18(9-14)29-20(21,22)28-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,25).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 406.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 2463905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).