(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one

C19H21NO4 — CID 2315649

IUPAC(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCOc1ccc([C@H]2NC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C19H21NO4/c1-4-24-14-7-5-12(6-8-14)19-15-11-17(23-3)16(22-2)9-13(15)10-18(21)20-19/h5-9,11,19H,4,10H2,1-3H3,(H,20,21)/t19-/m1/s1
InChIKeyHZEYBSGFWWSGDM-LJQANCHMSA-N
MW327.38 g/mol
LogP2.86
Rot. Bonds5

About (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one

(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 2315649) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID2315649
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCOc1ccc([C@H]2NC(=O)Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C19H21NO4/c1-4-24-14-7-5-12(6-8-14)19-15-11-17(23-3)16(22-2)9-13(15)10-18(21)20-19/h5-9,11,19H,4,10H2,1-3H3,(H,20,21)/t19-/m1/s1
InChIKeyHZEYBSGFWWSGDM-LJQANCHMSA-N
XLogP2.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one (CID 2315649) is (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one is CCOc1ccc([C@H]2NC(=O)Cc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is HZEYBSGFWWSGDM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-24-14-7-5-12(6-8-14)19-15-11-17(23-3)16(22-2)9-13(15)10-18(21)20-19/h5-9,11,19H,4,10H2,1-3H3,(H,20,21)/t19-/m1/s1.
What are the key properties of (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one?
(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 327.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 2315649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).