tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H17BrFNO2 — CID 154877047

IUPACtert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-7-6-9-10(8-17)12(16)5-4-11(9)15/h4-5H,6-8H2,1-3H3
InChIKeyFIUZIBZVNRCMNM-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.88
Rot. Bonds

About tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 154877047) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID154877047
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Nametert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-7-6-9-10(8-17)12(16)5-4-11(9)15/h4-5H,6-8H2,1-3H3
InChIKeyFIUZIBZVNRCMNM-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 154877047) is tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Br)ccc(F)c2C1.
What is the InChIKey of tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FIUZIBZVNRCMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-7-6-9-10(8-17)12(16)5-4-11(9)15/h4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 154877047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).