tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate

C17H22BrClN2O2 — CID 170428843

IUPACtert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCCc3cc(Cl)cc(Br)c32)C1
InChIInChI=1S/C17H22BrClN2O2/c1-17(2,3)23-16(22)20-9-13(10-20)21-6-4-5-11-7-12(19)8-14(18)15(11)21/h7-8,13H,4-6,9-10H2,1-3H3
InChIKeyNHSGWJASBPGADS-UHFFFAOYSA-N
MW401.73 g/mol
LogP4.47
Rot. Bonds1

About tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate

tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate (PubChem CID 170428843) has the molecular formula C17H22BrClN2O2 and a molecular weight of 401.73 g/mol. Its IUPAC name is tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
PubChem CID170428843
Molecular FormulaC17H22BrClN2O2
Molecular Weight401.73 g/mol
Exact Mass400.06
IUPAC Nametert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCCc3cc(Cl)cc(Br)c32)C1
InChIInChI=1S/C17H22BrClN2O2/c1-17(2,3)23-16(22)20-9-13(10-20)21-6-4-5-11-7-12(19)8-14(18)15(11)21/h7-8,13H,4-6,9-10H2,1-3H3
InChIKeyNHSGWJASBPGADS-UHFFFAOYSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate
CID 164871284
tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 170429256
tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate
CID 164871469
tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170428814
tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate
CID 171574939
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
1-(azepan-4-yl)-8-bromo-6-chloro-3,4-dihydro-2H-quinoline
CID 164871940
tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate
CID 164871921
tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871651
tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871891
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
1-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 82490244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate (CID 170428843) is tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCCc3cc(Cl)cc(Br)c32)C1.
What is the InChIKey of tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate?
The InChIKey is NHSGWJASBPGADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClN2O2/c1-17(2,3)23-16(22)20-9-13(10-20)21-6-4-5-11-7-12(19)8-14(18)15(11)21/h7-8,13H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate has a molecular weight of 401.73 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 170428843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).