tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H22BrFN2O4 — CID 178080179

IUPACtert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc2ccc(F)cc2c1Br
InChIInChI=1S/C19H22BrFN2O4/c1-18(2,3)26-16(24)23(17(25)27-19(4,5)6)14-10-22-13-8-7-11(21)9-12(13)15(14)20/h7-10H,1-6H3
InChIKeyGSNBEGUJFAFRAJ-UHFFFAOYSA-N
MW441.30 g/mol
LogP5.81
Rot. Bonds1

About tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178080179) has the molecular formula C19H22BrFN2O4 and a molecular weight of 441.30 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID178080179
Molecular FormulaC19H22BrFN2O4
Molecular Weight441.30 g/mol
Exact Mass440.07
IUPAC Nametert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc2ccc(F)cc2c1Br
InChIInChI=1S/C19H22BrFN2O4/c1-18(2,3)26-16(24)23(17(25)27-19(4,5)6)14-10-22-13-8-7-11(21)9-12(13)15(14)20/h7-10H,1-6H3
InChIKeyGSNBEGUJFAFRAJ-UHFFFAOYSA-N
XLogP5.81
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.30
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate
CID 16759545
Tert-butyl 4-(quinolin-6-yl)piperazine-1-carboxylate
CID 67401202
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxidoquinolin-1-ium-6-yl)carbamate
CID 118455422
4-[3-Bromo-1-(3-fluoro-benzyl)-1H-indol-4-yl]-piperazine-1-carboxylic acid tert-butyl ester
CID 57834978
tert-Butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate
CID 58975489
(6-Fluoro-quinolin-3-yl)carbamic acid tert-butyl ester
CID 66815651
tert-butyl 4-(5-bromo-6-fluoro-1H-indol-1-yl)piperidine-1-carboxylate
CID 68279586
tert-butyl 3-bromo-5-fluoro-1H-indole-1-carboxylate
CID 68493861
Tert-butyl 3-bromo-2-(2-fluorophenyl)pyrrolo[2,3-c]pyridine-1-carboxylate
CID 70843582
tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185103
(S)-tert-butyl 1-(3-bromopyridin-2-yl)-2-(3,5-difluorophenyl)ethylcarbamate
CID 71185105
1-Boc-3-bromo-6-fluoroindole
CID 73553893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178080179) is tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc2ccc(F)cc2c1Br.
What is the InChIKey of tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is GSNBEGUJFAFRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O4/c1-18(2,3)26-16(24)23(17(25)27-19(4,5)6)14-10-22-13-8-7-11(21)9-12(13)15(14)20/h7-10H,1-6H3.
What are the key properties of tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 441.30 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-6-fluoroquinolin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178080179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).