8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C26H21F3N2O4 — CID 178067507

IUPAC8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(-c2ccc3c(-c4cc5c(c(OC)c4)C(=O)N(CC(F)(F)F)CC5)coc3c2)cn1
InChIInChI=1S/C26H21F3N2O4/c1-33-22-11-18(9-16-7-8-31(14-26(27,28)29)25(32)24(16)22)20-13-35-21-10-15(3-5-19(20)21)17-4-6-23(34-2)30-12-17/h3-6,9-13H,7-8,14H2,1-2H3
InChIKeyNFNRPTUMRDPDNJ-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.74
Rot. Bonds5

About 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067507) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID178067507
Molecular FormulaC26H21F3N2O4
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC Name8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(-c2ccc3c(-c4cc5c(c(OC)c4)C(=O)N(CC(F)(F)F)CC5)coc3c2)cn1
InChIInChI=1S/C26H21F3N2O4/c1-33-22-11-18(9-16-7-8-31(14-26(27,28)29)25(32)24(16)22)20-13-35-21-10-15(3-5-19(20)21)17-4-6-23(34-2)30-12-17/h3-6,9-13H,7-8,14H2,1-2H3
InChIKeyNFNRPTUMRDPDNJ-UHFFFAOYSA-N
XLogP5.74
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4-Cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-[(3-methyl-1-benzofuran-5-yl)oxy]-3-pyridinyl]methanone
CID 71626699
Uccf-339
CID 71376521
ethyl 6-methyl-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate
CID 1189783
2-Methyl-3-{[(pyridin-4-yl)methyl]carbamoyl}naphtho[1,2-b]furan-5-yl acetate
CID 1382525
ethyl 6-methyl-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate
CID 1523649
N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(3-pyridinylmethyl)acetamide
CID 2223365
(4-Methoxyphenyl)-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methanone
CID 24747827
N-(3-fluorophenyl)-4-pyridin-3-yl-1-benzofuran-7-carboxamide
CID 49789629
2-[3-ethoxy-4-[5-fluoro-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89649499
N-benzyl-3-pyridin-3-yl-1-benzofuran-7-carboxamide
CID 46948469
6-(1-Benzofuran-2-yl)-7-piperidin-4-yloxyisoquinoline
CID 44526821
N-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-3-yl-1-benzofuran-7-carboxamide
CID 46942458

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067507) is 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1ccc(-c2ccc3c(-c4cc5c(c(OC)c4)C(=O)N(CC(F)(F)F)CC5)coc3c2)cn1.
What is the InChIKey of 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NFNRPTUMRDPDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c1-33-22-11-18(9-16-7-8-31(14-26(27,28)29)25(32)24(16)22)20-13-35-21-10-15(3-5-19(20)21)17-4-6-23(34-2)30-12-17/h3-6,9-13H,7-8,14H2,1-2H3.
What are the key properties of 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 482.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[6-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).