(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one

C20H21NO4 — CID 15061641

IUPAC(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
SMILESCOc1cc2c(cc1OC)[C@H]([C@@H]1OC(=O)c3ccccc31)N(C)CC2
InChIInChI=1S/C20H21NO4/c1-21-9-8-12-10-16(23-2)17(24-3)11-15(12)18(21)19-13-6-4-5-7-14(13)20(22)25-19/h4-7,10-11,18-19H,8-9H2,1-3H3/t18-,19-/m1/s1
InChIKeyQRQADUGLGVBMMH-RTBURBONSA-N
MW339.39 g/mol
LogP3.14
Rot. Bonds3

About (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one

(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one (PubChem CID 15061641) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
PubChem CID15061641
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
SMILESCOc1cc2c(cc1OC)[C@H]([C@@H]1OC(=O)c3ccccc31)N(C)CC2
InChIInChI=1S/C20H21NO4/c1-21-9-8-12-10-16(23-2)17(24-3)11-15(12)18(21)19-13-6-4-5-7-14(13)20(22)25-19/h4-7,10-11,18-19H,8-9H2,1-3H3/t18-,19-/m1/s1
InChIKeyQRQADUGLGVBMMH-RTBURBONSA-N
XLogP3.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284
(8S,19R)-17-hydroxy-16-methoxy-9-oxa-11-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,14,16-hexaen-10-one
CID 155810326
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one
CID 20560980
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
6-bromo-7-methoxy-2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 10042357
(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
CID 162936543
1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22406883
11,12-dimethoxy-5-methyl-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-6-one
CID 155805893

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one (CID 15061641) is (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one is COc1cc2c(cc1OC)[C@H]([C@@H]1OC(=O)c3ccccc31)N(C)CC2.
What is the InChIKey of (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is QRQADUGLGVBMMH-RTBURBONSA-N. The full InChI is InChI=1S/C20H21NO4/c1-21-9-8-12-10-16(23-2)17(24-3)11-15(12)18(21)19-13-6-4-5-7-14(13)20(22)25-19/h4-7,10-11,18-19H,8-9H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one?
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 339.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 15061641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).