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

C28H28FNO4 — CID 71611133

IUPAC2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1ccccc1)CC2
InChIInChI=1S/C28H28FNO4/c1-18(20-6-4-3-5-7-20)14-27(31)30-13-12-22-24(17-30)21(9-10-25(22)29)23-15-19(16-28(32)33)8-11-26(23)34-2/h3-11,15,18H,12-14,16-17H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyQWLNMYQICAHNBO-GOSISDBHSA-N
MW461.53 g/mol
LogP5.21
Rot. Bonds7

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

2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611133) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611133
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1ccccc1)CC2
InChIInChI=1S/C28H28FNO4/c1-18(20-6-4-3-5-7-20)14-27(31)30-13-12-22-24(17-30)21(9-10-25(22)29)23-15-19(16-28(32)33)8-11-26(23)34-2/h3-11,15,18H,12-14,16-17H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyQWLNMYQICAHNBO-GOSISDBHSA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611133) is 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)c1ccccc1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is QWLNMYQICAHNBO-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-18(20-6-4-3-5-7-20)14-27(31)30-13-12-22-24(17-30)21(9-10-25(22)29)23-15-19(16-28(32)33)8-11-26(23)34-2/h3-11,15,18H,12-14,16-17H2,1-2H3,(H,32,33)/t18-/m1/s1.
What are the key properties of 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 461.53 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).