tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H21BrClNO2 — CID 155426282

IUPACtert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cccc(Br)c3Cl)ccc2C1
InChIInChI=1S/C20H21BrClNO2/c1-20(2,3)25-19(24)23-10-9-13-11-14(7-8-15(13)12-23)16-5-4-6-17(21)18(16)22/h4-8,11H,9-10,12H2,1-3H3
InChIKeyULHKCMQCKJJHJY-UHFFFAOYSA-N
MW422.75 g/mol
LogP6.06
Rot. Bonds1

About tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155426282) has the molecular formula C20H21BrClNO2 and a molecular weight of 422.75 g/mol. Its IUPAC name is tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155426282
Molecular FormulaC20H21BrClNO2
Molecular Weight422.75 g/mol
Exact Mass421.04
IUPAC Nametert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cccc(Br)c3Cl)ccc2C1
InChIInChI=1S/C20H21BrClNO2/c1-20(2,3)25-19(24)23-10-9-13-11-14(7-8-15(13)12-23)16-5-4-6-17(21)18(16)22/h4-8,11H,9-10,12H2,1-3H3
InChIKeyULHKCMQCKJJHJY-UHFFFAOYSA-N
XLogP6.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.75
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 7-bromo-4-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 66788836
Tert-butyl 5-bromo-6-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 165691456
tert-butyl 5-(2-bromo-4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 89815629
tert-butyl 8-(2-chloro-6-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912653
tert-butyl 8-(2-chloro-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912803
tert-butyl 8-(2-chlorophenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912834
tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426267
tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
CID 162497174
tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate
CID 162497177
tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170736112
tert-butyl 6-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 178141413
tert-butyl 7-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 178141787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155426282) is tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-c3cccc(Br)c3Cl)ccc2C1.
What is the InChIKey of tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ULHKCMQCKJJHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO2/c1-20(2,3)25-19(24)23-10-9-13-11-14(7-8-15(13)12-23)16-5-4-6-17(21)18(16)22/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 422.75 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-bromo-2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155426282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).