tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H37BrF2N2O5 — CID 167656449

IUPACtert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)c(Br)cc2C1.CC(C)(C)OC(=O)N1CCc2cc(F)c(CO)cc2C1
InChIInChI=1S/C15H20FNO3.C14H17BrFNO2/c1-15(2,3)20-14(19)17-5-4-10-7-13(16)12(9-18)6-11(10)8-17;1-14(2,3)19-13(18)17-5-4-9-7-12(16)11(15)6-10(9)8-17/h6-7,18H,4-5,8-9H2,1-3H3;6-7H,4-5,8H2,1-3H3
InChIKeyRIFQEJXOLSQLPO-UHFFFAOYSA-N
MW611.52 g/mol
LogP6.49
Rot. Bonds1

About tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167656449) has the molecular formula C29H37BrF2N2O5 and a molecular weight of 611.52 g/mol. Its IUPAC name is tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167656449
Molecular FormulaC29H37BrF2N2O5
Molecular Weight611.52 g/mol
Exact Mass610.19
IUPAC Nametert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)c(Br)cc2C1.CC(C)(C)OC(=O)N1CCc2cc(F)c(CO)cc2C1
InChIInChI=1S/C15H20FNO3.C14H17BrFNO2/c1-15(2,3)20-14(19)17-5-4-10-7-13(16)12(9-18)6-11(10)8-17;1-14(2,3)19-13(18)17-5-4-9-7-12(16)11(15)6-10(9)8-17/h6-7,18H,4-5,8-9H2,1-3H3;6-7H,4-5,8H2,1-3H3
InChIKeyRIFQEJXOLSQLPO-UHFFFAOYSA-N
XLogP6.49
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.52
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167681959
tert-butyl 6-[(dimethylamino)methyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721564
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167656449) is tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(F)c(Br)cc2C1.CC(C)(C)OC(=O)N1CCc2cc(F)c(CO)cc2C1.
What is the InChIKey of tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RIFQEJXOLSQLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3.C14H17BrFNO2/c1-15(2,3)20-14(19)17-5-4-10-7-13(16)12(9-18)6-11(10)8-17;1-14(2,3)19-13(18)17-5-4-9-7-12(16)11(15)6-10(9)8-17/h6-7,18H,4-5,8-9H2,1-3H3;6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 611.52 g/mol, XLogP of 6.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167656449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).