5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H16BrNO4 — CID 156702328

IUPAC5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2cccc(Br)c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H16BrNO4/c19-15-8-4-7-14-13(15)9-10-20(16(14)17(21)22)18(23)24-11-12-5-2-1-3-6-12/h1-8,16H,9-11H2,(H,21,22)
InChIKeyLVSOEMIESWNAAO-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.77
Rot. Bonds3

About 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 156702328) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID156702328
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2cccc(Br)c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H16BrNO4/c19-15-8-4-7-14-13(15)9-10-20(16(14)17(21)22)18(23)24-11-12-5-2-1-3-6-12/h1-8,16H,9-11H2,(H,21,22)
InChIKeyLVSOEMIESWNAAO-UHFFFAOYSA-N
XLogP3.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387597
benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170648836
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl 4-oxo-2-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 156889648
benzyl 4-(4-oxopiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 170624508
benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70019599
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 156702328) is 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2cccc(Br)c2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is LVSOEMIESWNAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c19-15-8-4-7-14-13(15)9-10-20(16(14)17(21)22)18(23)24-11-12-5-2-1-3-6-12/h1-8,16H,9-11H2,(H,21,22).
What are the key properties of 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 390.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 156702328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).