tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C18H25BrFNO2 — CID 132589221

IUPACtert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)CC1CCc2c(F)cc(Br)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrFNO2/c1-11(2)8-13-6-7-14-15(20)9-12(19)10-16(14)21(13)17(22)23-18(3,4)5/h9-11,13H,6-8H2,1-5H3
InChIKeyWUYSDUMLQSCIHP-UHFFFAOYSA-N
MW386.31 g/mol
LogP5.69
Rot. Bonds2

About tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589221) has the molecular formula C18H25BrFNO2 and a molecular weight of 386.31 g/mol. Its IUPAC name is tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589221
Molecular FormulaC18H25BrFNO2
Molecular Weight386.31 g/mol
Exact Mass385.11
IUPAC Nametert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)CC1CCc2c(F)cc(Br)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrFNO2/c1-11(2)8-13-6-7-14-15(20)9-12(19)10-16(14)21(13)17(22)23-18(3,4)5/h9-11,13H,6-8H2,1-5H3
InChIKeyWUYSDUMLQSCIHP-UHFFFAOYSA-N
XLogP5.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589231
6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165448454
benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589359
tert-butyl 2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122199003
(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 167613822
tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589276
tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 139059102
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate
CID 151393289
methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 166637648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589221) is tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)CC1CCc2c(F)cc(Br)cc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WUYSDUMLQSCIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFNO2/c1-11(2)8-13-6-7-14-15(20)9-12(19)10-16(14)21(13)17(22)23-18(3,4)5/h9-11,13H,6-8H2,1-5H3.
What are the key properties of tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 386.31 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).