tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate

C21H21BrN2O2 — CID 67402228

IUPACtert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cc(Br)c3cnccc3c2)cc1
InChIInChI=1S/C21H21BrN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)17-10-16-8-9-23-13-18(16)19(22)11-17/h4-11,13H,12H2,1-3H3,(H,24,25)
InChIKeyAZIQHSILNLTWAA-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate

tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate (PubChem CID 67402228) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
PubChem CID67402228
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Nametert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cc(Br)c3cnccc3c2)cc1
InChIInChI=1S/C21H21BrN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)17-10-16-8-9-23-13-18(16)19(22)11-17/h4-11,13H,12H2,1-3H3,(H,24,25)
InChIKeyAZIQHSILNLTWAA-UHFFFAOYSA-N
XLogP5.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate (CID 67402228) is tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2cc(Br)c3cnccc3c2)cc1.
What is the InChIKey of tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate?
The InChIKey is AZIQHSILNLTWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)17-10-16-8-9-23-13-18(16)19(22)11-17/h4-11,13H,12H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate has a molecular weight of 413.32 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 67402228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).