6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one

C29H32FNO6 — CID 23606032

IUPAC6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1cc(OC)c(OC)c(OC)c1)N(c1ccc(C)c(F)c1)C(=O)C2
InChIInChI=1S/C29H32FNO6/c1-7-36-23-11-18-14-27(32)31(20-10-9-17(3)22(30)15-20)28(21(18)16-24(23)37-8-2)19-12-25(33-4)29(35-6)26(13-19)34-5/h9-13,15-16,28H,7-8,14H2,1-6H3
InChIKeyLVOIRKOWROFRIJ-UHFFFAOYSA-N
MW509.57 g/mol
LogP5.64
Rot. Bonds9

About 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one

6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 23606032) has the molecular formula C29H32FNO6 and a molecular weight of 509.57 g/mol. Its IUPAC name is 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID23606032
Molecular FormulaC29H32FNO6
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1cc(OC)c(OC)c(OC)c1)N(c1ccc(C)c(F)c1)C(=O)C2
InChIInChI=1S/C29H32FNO6/c1-7-36-23-11-18-14-27(32)31(20-10-9-17(3)22(30)15-20)28(21(18)16-24(23)37-8-2)19-12-25(33-4)29(35-6)26(13-19)34-5/h9-13,15-16,28H,7-8,14H2,1-6H3
InChIKeyLVOIRKOWROFRIJ-UHFFFAOYSA-N
XLogP5.64
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one (CID 23606032) is 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1cc(OC)c(OC)c(OC)c1)N(c1ccc(C)c(F)c1)C(=O)C2.
What is the InChIKey of 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is LVOIRKOWROFRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO6/c1-7-36-23-11-18-14-27(32)31(20-10-9-17(3)22(30)15-20)28(21(18)16-24(23)37-8-2)19-12-25(33-4)29(35-6)26(13-19)34-5/h9-13,15-16,28H,7-8,14H2,1-6H3.
What are the key properties of 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one?
6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 509.57 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 23606032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).