2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C19H13Cl2NO4 — CID 59640663

IUPAC2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIInChI=1S/C19H13Cl2NO4/c20-14-7-12-9-22(5-3-13(12)17(21)16(14)19(24)25)18(23)11-2-1-10-4-6-26-15(10)8-11/h1-2,4,6-8H,3,5,9H2,(H,24,25)
InChIKeyJBZCAVOWDLZTLZ-UHFFFAOYSA-N
MW390.22 g/mol
LogP4.64
Rot. Bonds2

About 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 59640663) has the molecular formula C19H13Cl2NO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID59640663
Molecular FormulaC19H13Cl2NO4
Molecular Weight390.22 g/mol
Exact Mass389.02
IUPAC Name2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIInChI=1S/C19H13Cl2NO4/c20-14-7-12-9-22(5-3-13(12)17(21)16(14)19(24)25)18(23)11-2-1-10-4-6-26-15(10)8-11/h1-2,4,6-8H,3,5,9H2,(H,24,25)
InChIKeyJBZCAVOWDLZTLZ-UHFFFAOYSA-N
XLogP4.64
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 158452939
(2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 155031088
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-formamidophenyl)propanoic acid
CID 175020947
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-chloro-5-methylsulfonylphenyl)propanoic acid
CID 62705408
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-ethylsulfinylphenyl)propanoic acid
CID 129141505
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid
CID 90164744
benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 44514948
benzyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 75038797
1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate
CID 155230122
2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
CID 71001637
4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate
CID 170432068
1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate
CID 155712594

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 59640663) is 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2.
What is the InChIKey of 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is JBZCAVOWDLZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO4/c20-14-7-12-9-22(5-3-13(12)17(21)16(14)19(24)25)18(23)11-2-1-10-4-6-26-15(10)8-11/h1-2,4,6-8H,3,5,9H2,(H,24,25).
What are the key properties of 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 390.22 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 59640663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).