tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate

C17H21BrN2O3 — CID 178046458

IUPACtert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1cn(C)c(=O)c2ccc(Br)cc12)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrN2O3/c1-17(2,3)23-16(22)20(5)10-11-9-19(4)15(21)13-7-6-12(18)8-14(11)13/h6-9H,10H2,1-5H3
InChIKeyCYYFERMJTWLGEC-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.67
Rot. Bonds2

About tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate

tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate (PubChem CID 178046458) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate
PubChem CID178046458
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Nametert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1cn(C)c(=O)c2ccc(Br)cc12)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrN2O3/c1-17(2,3)23-16(22)20(5)10-11-9-19(4)15(21)13-7-6-12(18)8-14(11)13/h6-9H,10H2,1-5H3
InChIKeyCYYFERMJTWLGEC-UHFFFAOYSA-N
XLogP3.67
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(6-bromo-1-cyclopropyl-2-oxoquinolin-4-yl)methyl]-N-methylcarbamate
CID 178046497
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate
CID 164902732
tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-(2-methylbutan-2-yloxycarbonyl)carbamate
CID 159975418
4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid
CID 115063526
tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate
CID 86612686
tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
CID 59315399
tert-butyl N-[[2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 86853941
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
CID 155291914
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate (CID 178046458) is tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate is CN(Cc1cn(C)c(=O)c2ccc(Br)cc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate?
The InChIKey is CYYFERMJTWLGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-17(2,3)23-16(22)20(5)10-11-9-19(4)15(21)13-7-6-12(18)8-14(11)13/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate has a molecular weight of 381.27 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 178046458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).