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

C23H22FNO6 — CID 22048299

IUPAC2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)cnc(C(=O)c3cc(OC(C)C)ccc3F)c2cc1OC
InChIInChI=1S/C23H22FNO6/c1-12(2)31-14-5-6-18(24)17(8-14)23(28)22-16-10-20(30-4)19(29-3)9-15(16)13(11-25-22)7-21(26)27/h5-6,8-12H,7H2,1-4H3,(H,26,27)
InChIKeyIHHCEAVIVZKYAB-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.04
Rot. Bonds8

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

2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid (PubChem CID 22048299) has the molecular formula C23H22FNO6 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid
PubChem CID22048299
Molecular FormulaC23H22FNO6
Molecular Weight427.43 g/mol
Exact Mass427.14
IUPAC Name2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)cnc(C(=O)c3cc(OC(C)C)ccc3F)c2cc1OC
InChIInChI=1S/C23H22FNO6/c1-12(2)31-14-5-6-18(24)17(8-14)23(28)22-16-10-20(30-4)19(29-3)9-15(16)13(11-25-22)7-21(26)27/h5-6,8-12H,7H2,1-4H3,(H,26,27)
InChIKeyIHHCEAVIVZKYAB-UHFFFAOYSA-N
XLogP4.04
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid (CID 22048299) is 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid is COc1cc2c(CC(=O)O)cnc(C(=O)c3cc(OC(C)C)ccc3F)c2cc1OC.
What is the InChIKey of 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid?
The InChIKey is IHHCEAVIVZKYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO6/c1-12(2)31-14-5-6-18(24)17(8-14)23(28)22-16-10-20(30-4)19(29-3)9-15(16)13(11-25-22)7-21(26)27/h5-6,8-12H,7H2,1-4H3,(H,26,27).
What are the key properties of 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid?
2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid has a molecular weight of 427.43 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]acetic acid is sourced from PubChem (CID 22048299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).