methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate

C21H20FNO3 — CID 91514740

IUPACmethyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21
InChIInChI=1S/C21H20FNO3/c1-21(2)12-13-8-9-14(22)10-17(13)18(23-21)11-19(24)15-6-4-5-7-16(15)20(25)26-3/h4-10H,11-12H2,1-3H3
InChIKeyJHKDZWQCMRMFQH-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.01
Rot. Bonds4

About methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate

methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate (PubChem CID 91514740) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate
PubChem CID91514740
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Namemethyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21
InChIInChI=1S/C21H20FNO3/c1-21(2)12-13-8-9-14(22)10-17(13)18(23-21)11-19(24)15-6-4-5-7-16(15)20(25)26-3/h4-10H,11-12H2,1-3H3
InChIKeyJHKDZWQCMRMFQH-UHFFFAOYSA-N
XLogP4.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate?
The IUPAC name of methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate (CID 91514740) is methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate.
What is the SMILES notation for methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate?
The canonical SMILES for methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate is COC(=O)c1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21.
What is the InChIKey of methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate?
The InChIKey is JHKDZWQCMRMFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-21(2)12-13-8-9-14(22)10-17(13)18(23-21)11-19(24)15-6-4-5-7-16(15)20(25)26-3/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate?
methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate has a molecular weight of 353.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate is sourced from PubChem (CID 91514740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).