2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C21H20F4N2O5 — CID 92711464

IUPAC2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@@H](CC(=O)O)N(CC(=O)Nc1c(F)c(F)cc(F)c1F)CC2
InChIInChI=1S/C21H20F4N2O5/c1-31-15-5-10-3-4-27(14(8-18(29)30)11(10)6-16(15)32-2)9-17(28)26-21-19(24)12(22)7-13(23)20(21)25/h5-7,14H,3-4,8-9H2,1-2H3,(H,26,28)(H,29,30)/t14-/m1/s1
InChIKeySEQLINBZBYOZQX-CQSZACIVSA-N
MW456.39 g/mol
LogP3.27
Rot. Bonds7

About 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 92711464) has the molecular formula C21H20F4N2O5 and a molecular weight of 456.39 g/mol. Its IUPAC name is 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID92711464
Molecular FormulaC21H20F4N2O5
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@@H](CC(=O)O)N(CC(=O)Nc1c(F)c(F)cc(F)c1F)CC2
InChIInChI=1S/C21H20F4N2O5/c1-31-15-5-10-3-4-27(14(8-18(29)30)11(10)6-16(15)32-2)9-17(28)26-21-19(24)12(22)7-13(23)20(21)25/h5-7,14H,3-4,8-9H2,1-2H3,(H,26,28)(H,29,30)/t14-/m1/s1
InChIKeySEQLINBZBYOZQX-CQSZACIVSA-N
XLogP3.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711492
ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276404
methyl 2-[(1S)-6,7-dimethoxy-2-[2-(2-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9250910
ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276431
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
2-[2-[(3,5-dimethylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347030
ethyl 2-[(1S)-2-[2-(2-ethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706056
methyl 2-[(1S)-2-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 11938337
2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711299
N-[(2,5-difluorophenyl)methyl]-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742661
2-[2-[(5-chloro-2-methylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347037

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 92711464) is 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(CC(=O)Nc1c(F)c(F)cc(F)c1F)CC2.
What is the InChIKey of 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is SEQLINBZBYOZQX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F4N2O5/c1-31-15-5-10-3-4-27(14(8-18(29)30)11(10)6-16(15)32-2)9-17(28)26-21-19(24)12(22)7-13(23)20(21)25/h5-7,14H,3-4,8-9H2,1-2H3,(H,26,28)(H,29,30)/t14-/m1/s1.
What are the key properties of 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 456.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 92711464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).