3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one

C18H17F3N2O4 — CID 47017393

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(C(F)(F)F)[nH]c1=O)CC2
InChIInChI=1S/C18H17F3N2O4/c1-26-13-7-10-5-6-23(9-11(10)8-14(13)27-2)17(25)12-3-4-15(18(19,20)21)22-16(12)24/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24)
InChIKeyASDYMZDGWWIJAD-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.61
Rot. Bonds3

About 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 47017393) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID47017393
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(C(F)(F)F)[nH]c1=O)CC2
InChIInChI=1S/C18H17F3N2O4/c1-26-13-7-10-5-6-23(9-11(10)8-14(13)27-2)17(25)12-3-4-15(18(19,20)21)22-16(12)24/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24)
InChIKeyASDYMZDGWWIJAD-UHFFFAOYSA-N
XLogP2.61
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one (CID 47017393) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one is COc1cc2c(cc1OC)CN(C(=O)c1ccc(C(F)(F)F)[nH]c1=O)CC2.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is ASDYMZDGWWIJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-26-13-7-10-5-6-23(9-11(10)8-14(13)27-2)17(25)12-3-4-15(18(19,20)21)22-16(12)24/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24).
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 382.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 47017393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).