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

C30H37BrF2N2O6 — CID 163517935

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)c(Br)cc2C1.COC(=O)c1cc2c(cc1F)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20FNO4.C14H17BrFNO2/c1-16(2,3)22-15(20)18-6-5-10-8-13(17)12(14(19)21-4)7-11(10)9-18;1-14(2,3)19-13(18)17-5-4-9-7-12(16)11(15)6-10(9)8-17/h7-8H,5-6,9H2,1-4H3;6-7H,4-5,8H2,1-3H3
InChIKeyDIIWXRNNEJMWFT-UHFFFAOYSA-N
MW639.53 g/mol
LogP6.79
Rot. Bonds1

About 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

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 (PubChem CID 163517935) has the molecular formula C30H37BrF2N2O6 and a molecular weight of 639.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163517935
Molecular FormulaC30H37BrF2N2O6
Molecular Weight639.53 g/mol
Exact Mass638.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)c(Br)cc2C1.COC(=O)c1cc2c(cc1F)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20FNO4.C14H17BrFNO2/c1-16(2,3)22-15(20)18-6-5-10-8-13(17)12(14(19)21-4)7-11(10)9-18;1-14(2,3)19-13(18)17-5-4-9-7-12(16)11(15)6-10(9)8-17/h7-8H,5-6,9H2,1-4H3;6-7H,4-5,8H2,1-3H3
InChIKeyDIIWXRNNEJMWFT-UHFFFAOYSA-N
XLogP6.79
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
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
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
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
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate
CID 169103706
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCc2cc(F)c(Br)cc2C1.COC(=O)c1cc2c(cc1F)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is DIIWXRNNEJMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4.C14H17BrFNO2/c1-16(2,3)22-15(20)18-6-5-10-8-13(17)12(14(19)21-4)7-11(10)9-18;1-14(2,3)19-13(18)17-5-4-9-7-12(16)11(15)6-10(9)8-17/h7-8H,5-6,9H2,1-4H3;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;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
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 has a molecular weight of 639.53 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 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;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 163517935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).