N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide

C23H29FN2O4 — CID 11223780

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OCCF)CC2
InChIInChI=1S/C23H29FN2O4/c1-16-4-5-20(30-11-7-24)19(12-16)23(27)25-8-10-26-9-6-17-13-21(28-2)22(29-3)14-18(17)15-26/h4-5,12-14H,6-11,15H2,1-3H3,(H,25,27)
InChIKeyOTHFNDWOEFGION-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.15
Rot. Bonds9

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide (PubChem CID 11223780) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide
PubChem CID11223780
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OCCF)CC2
InChIInChI=1S/C23H29FN2O4/c1-16-4-5-20(30-11-7-24)19(12-16)23(27)25-8-10-26-9-6-17-13-21(28-2)22(29-3)14-18(17)15-26/h4-5,12-14H,6-11,15H2,1-3H3,(H,25,27)
InChIKeyOTHFNDWOEFGION-UHFFFAOYSA-N
XLogP3.15
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide (CID 11223780) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide is COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OCCF)CC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide?
The InChIKey is OTHFNDWOEFGION-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-16-4-5-20(30-11-7-24)19(12-16)23(27)25-8-10-26-9-6-17-13-21(28-2)22(29-3)14-18(17)15-26/h4-5,12-14H,6-11,15H2,1-3H3,(H,25,27).
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide has a molecular weight of 416.49 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-fluoroethoxy)-5-methylbenzamide is sourced from PubChem (CID 11223780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).