(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one

C28H30FNO3 — CID 92701870

IUPAC(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccc(CC)cc1)N(c1ccc(C)c(F)c1)C(=O)C2
InChIInChI=1S/C28H30FNO3/c1-5-19-9-11-20(12-10-19)28-23-17-26(33-7-3)25(32-6-2)14-21(23)15-27(31)30(28)22-13-8-18(4)24(29)16-22/h8-14,16-17,28H,5-7,15H2,1-4H3/t28-/m1/s1
InChIKeyZTYFKXOXUDLWOE-MUUNZHRXSA-N
MW447.55 g/mol
LogP6.17
Rot. Bonds7

About (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one

(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 92701870) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID92701870
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccc(CC)cc1)N(c1ccc(C)c(F)c1)C(=O)C2
InChIInChI=1S/C28H30FNO3/c1-5-19-9-11-20(12-10-19)28-23-17-26(33-7-3)25(32-6-2)14-21(23)15-27(31)30(28)22-13-8-18(4)24(29)16-22/h8-14,16-17,28H,5-7,15H2,1-4H3/t28-/m1/s1
InChIKeyZTYFKXOXUDLWOE-MUUNZHRXSA-N
XLogP6.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

(1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701858
(1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701849
6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 23606032
(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701867
2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
CID 122185911
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one
CID 58438047
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
methyl 4-[1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 3373697
methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003277
methyl 4-[(1R)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003276

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one (CID 92701870) is (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)[C@@H](c1ccc(CC)cc1)N(c1ccc(C)c(F)c1)C(=O)C2.
What is the InChIKey of (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is ZTYFKXOXUDLWOE-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-5-19-9-11-20(12-10-19)28-23-17-26(33-7-3)25(32-6-2)14-21(23)15-27(31)30(28)22-13-8-18(4)24(29)16-22/h8-14,16-17,28H,5-7,15H2,1-4H3/t28-/m1/s1.
What are the key properties of (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 447.55 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 92701870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).