tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate

C21H23BrN2O3 — CID 175006272

IUPACtert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2(C(N)=O)NCCc3c(Br)cccc32)cc1
InChIInChI=1S/C21H23BrN2O3/c1-20(2,3)27-18(25)13-7-9-14(10-8-13)21(19(23)26)16-5-4-6-17(22)15(16)11-12-24-21/h4-10,24H,11-12H2,1-3H3,(H2,23,26)
InChIKeyZWMZKUFMHAVYQP-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.28
Rot. Bonds3

About tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate

tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate (PubChem CID 175006272) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate
PubChem CID175006272
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Nametert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2(C(N)=O)NCCc3c(Br)cccc32)cc1
InChIInChI=1S/C21H23BrN2O3/c1-20(2,3)27-18(25)13-7-9-14(10-8-13)21(19(23)26)16-5-4-6-17(22)15(16)11-12-24-21/h4-10,24H,11-12H2,1-3H3,(H2,23,26)
InChIKeyZWMZKUFMHAVYQP-UHFFFAOYSA-N
XLogP3.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate?
The IUPAC name of tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate (CID 175006272) is tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate?
The canonical SMILES for tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate is CC(C)(C)OC(=O)c1ccc(C2(C(N)=O)NCCc3c(Br)cccc32)cc1.
What is the InChIKey of tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate?
The InChIKey is ZWMZKUFMHAVYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-20(2,3)27-18(25)13-7-9-14(10-8-13)21(19(23)26)16-5-4-6-17(22)15(16)11-12-24-21/h4-10,24H,11-12H2,1-3H3,(H2,23,26).
What are the key properties of tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate?
tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate has a molecular weight of 431.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate is sourced from PubChem (CID 175006272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).