1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C21H22FNO2 — CID 91101884

IUPAC1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCCOc1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21
InChIInChI=1S/C21H22FNO2/c1-4-25-20-8-6-5-7-16(20)19(24)12-18-17-11-15(22)10-9-14(17)13-21(2,3)23-18/h5-11H,4,12-13H2,1-3H3
InChIKeyIBMQKDYYFVZFPK-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.62
Rot. Bonds5

About 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91101884) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91101884
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCCOc1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21
InChIInChI=1S/C21H22FNO2/c1-4-25-20-8-6-5-7-16(20)19(24)12-18-17-11-15(22)10-9-14(17)13-21(2,3)23-18/h5-11H,4,12-13H2,1-3H3
InChIKeyIBMQKDYYFVZFPK-UHFFFAOYSA-N
XLogP4.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 91101884) is 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CCOc1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21.
What is the InChIKey of 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is IBMQKDYYFVZFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-4-25-20-8-6-5-7-16(20)19(24)12-18-17-11-15(22)10-9-14(17)13-21(2,3)23-18/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 339.41 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91101884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).