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

C28H28FNO4 — CID 71611274

IUPAC2-[3-[5-fluoro-2-[(3S)-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-/m0/s1
InChIKeyQWLNMYQICAHNBO-SFHVURJKSA-N
MW461.53 g/mol
LogP5.21
Rot. Bonds7

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

2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611274) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611274
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name2-[3-[5-fluoro-2-[(3S)-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-/m0/s1
InChIKeyQWLNMYQICAHNBO-SFHVURJKSA-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

Analyze 2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]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

Related Compounds

Am-211
CID 44158492
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-fluoro-6-methoxybiphenyl-3-yl)acetic acid
CID 44158825
1-(4-Methoxynaphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 16227018
2-Diphenylacetyl-6-phenoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 9804437
2-Diphenylacetyl-5-(4-methoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10368357
1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 10393880
2-Diphenylacetyl-5-(4-methoxy-phenyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10435148
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-(2-hydroxypropan-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 44158942
2-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-5''-(carboxymethyl)-2''-methoxybiphenyl-4-carboxylic acid
CID 44159058
2-[3-[2-[[Ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159411
{2'-[(Benzyloxycarbonyl-methyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 44159529
{2'-[(Benzyloxycarbonyl-ethyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159530

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611274) is 2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[(3S)-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-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is QWLNMYQICAHNBO-SFHVURJKSA-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-/m0/s1.
What are the key properties of 2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[(3S)-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-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).