methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate

C24H24FNO6 — CID 21034951

IUPACmethyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate
SMILESCOC(=O)Cc1cnc(C(=O)c2cc(OC(C)C)ccc2F)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H24FNO6/c1-13(2)32-15-6-7-19(25)18(9-15)24(28)23-17-11-21(30-4)20(29-3)10-16(17)14(12-26-23)8-22(27)31-5/h6-7,9-13H,8H2,1-5H3
InChIKeyWCNAHQKDBWBPJQ-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.12
Rot. Bonds8

About methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate

methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate (PubChem CID 21034951) has the molecular formula C24H24FNO6 and a molecular weight of 441.46 g/mol. Its IUPAC name is methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate
PubChem CID21034951
Molecular FormulaC24H24FNO6
Molecular Weight441.46 g/mol
Exact Mass441.16
IUPAC Namemethyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate
SMILESCOC(=O)Cc1cnc(C(=O)c2cc(OC(C)C)ccc2F)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H24FNO6/c1-13(2)32-15-6-7-19(25)18(9-15)24(28)23-17-11-21(30-4)20(29-3)10-16(17)14(12-26-23)8-22(27)31-5/h6-7,9-13H,8H2,1-5H3
InChIKeyWCNAHQKDBWBPJQ-UHFFFAOYSA-N
XLogP4.12
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate (CID 21034951) is methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate is COC(=O)Cc1cnc(C(=O)c2cc(OC(C)C)ccc2F)c2cc(OC)c(OC)cc12.
What is the InChIKey of methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate?
The InChIKey is WCNAHQKDBWBPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO6/c1-13(2)32-15-6-7-19(25)18(9-15)24(28)23-17-11-21(30-4)20(29-3)10-16(17)14(12-26-23)8-22(27)31-5/h6-7,9-13H,8H2,1-5H3.
What are the key properties of methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate?
methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate has a molecular weight of 441.46 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetate is sourced from PubChem (CID 21034951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).