2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C26H30FNO4 — CID 71611553

IUPAC2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C26H30FNO4/c1-32-24-10-7-18(15-26(30)31)13-21(24)19-8-9-23(27)20-11-12-28(16-22(19)20)25(29)14-17-5-3-2-4-6-17/h7-10,13,17H,2-6,11-12,14-16H2,1H3,(H,30,31)
InChIKeyYGVKCEDVLANXPI-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.98
Rot. Bonds6

About 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611553) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611553
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Name2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C26H30FNO4/c1-32-24-10-7-18(15-26(30)31)13-21(24)19-8-9-23(27)20-11-12-28(16-22(19)20)25(29)14-17-5-3-2-4-6-17/h7-10,13,17H,2-6,11-12,14-16H2,1H3,(H,30,31)
InChIKeyYGVKCEDVLANXPI-UHFFFAOYSA-N
XLogP4.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611553) is 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1CCCCC1)CC2.
What is the InChIKey of 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is YGVKCEDVLANXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-32-24-10-7-18(15-26(30)31)13-21(24)19-8-9-23(27)20-11-12-28(16-22(19)20)25(29)14-17-5-3-2-4-6-17/h7-10,13,17H,2-6,11-12,14-16H2,1H3,(H,30,31).
What are the key properties of 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 439.53 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-cyclohexylacetyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).