tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate

C17H23BrN2O3 — CID 56568100

IUPACtert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N1CCCc2cc(Br)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19(4)11-15(21)20-9-5-6-12-10-13(18)7-8-14(12)20/h7-8,10H,5-6,9,11H2,1-4H3
InChIKeyPJIVNMFMIOAFDW-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate (PubChem CID 56568100) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate
PubChem CID56568100
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Nametert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N1CCCc2cc(Br)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19(4)11-15(21)20-9-5-6-12-10-13(18)7-8-14(12)20/h7-8,10H,5-6,9,11H2,1-4H3
InChIKeyPJIVNMFMIOAFDW-UHFFFAOYSA-N
XLogP3.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60538172
tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-ethylcarbamate
CID 57343401
1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 55916431
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-phenylmethoxyethanone
CID 55915276
4-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 56580624
1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone
CID 75440635
1-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxypropan-1-one
CID 142480057
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
5-bromo-2-chloro-N-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16834649
N-methyl-N-[2-[6-(2-methylpiperidin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]acetamide
CID 126813700
2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
CID 56582877

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate (CID 56568100) is tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)N1CCCc2cc(Br)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate?
The InChIKey is PJIVNMFMIOAFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19(4)11-15(21)20-9-5-6-12-10-13(18)7-8-14(12)20/h7-8,10H,5-6,9,11H2,1-4H3.
What are the key properties of tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate has a molecular weight of 383.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 56568100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).