2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H13Br2NO3 — CID 65067629

IUPAC2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1Cc1cc(Br)c(Br)o1
InChIInChI=1S/C15H13Br2NO3/c16-12-7-10(21-14(12)17)8-18-6-5-9-3-1-2-4-11(9)13(18)15(19)20/h1-4,7,13H,5-6,8H2,(H,19,20)
InChIKeyYUTJLVBVHBMBOC-UHFFFAOYSA-N
MW415.08 g/mol
LogP3.99
Rot. Bonds3

About 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 65067629) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID65067629
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1Cc1cc(Br)c(Br)o1
InChIInChI=1S/C15H13Br2NO3/c16-12-7-10(21-14(12)17)8-18-6-5-9-3-1-2-4-11(9)13(18)15(19)20/h1-4,7,13H,5-6,8H2,(H,19,20)
InChIKeyYUTJLVBVHBMBOC-UHFFFAOYSA-N
XLogP3.99
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067182
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65062121
2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 104800326
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
furan-2-yl-[2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone
CID 162400386
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 113473911
2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79673378
2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686681
2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 126824721
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 65067629) is 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1Cc1cc(Br)c(Br)o1.
What is the InChIKey of 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is YUTJLVBVHBMBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c16-12-7-10(21-14(12)17)8-18-6-5-9-3-1-2-4-11(9)13(18)15(19)20/h1-4,7,13H,5-6,8H2,(H,19,20).
What are the key properties of 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 415.08 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 65067629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).