tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C31H34Br2FN3O6 — CID 165055563

IUPACtert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(F)ccc1Br.COC(=O)c1cccc2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C21H23BrN2O4.C10H11BrFNO2/c1-21(2,3)28-20(26)18-16(22)8-9-17(23-18)24-11-10-13-6-5-7-14(15(13)12-24)19(25)27-4;1-10(2,3)15-9(14)8-6(11)4-5-7(12)13-8/h5-9H,10-12H2,1-4H3;4-5H,1-3H3
InChIKeyQIWNWQBOABHBKT-UHFFFAOYSA-N
MW723.43 g/mol
LogP7.09
Rot. Bonds4

About tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 165055563) has the molecular formula C31H34Br2FN3O6 and a molecular weight of 723.43 g/mol. Its IUPAC name is tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID165055563
Molecular FormulaC31H34Br2FN3O6
Molecular Weight723.43 g/mol
Exact Mass721.08
IUPAC Nametert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(F)ccc1Br.COC(=O)c1cccc2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C21H23BrN2O4.C10H11BrFNO2/c1-21(2,3)28-20(26)18-16(22)8-9-17(23-18)24-11-10-13-6-5-7-14(15(13)12-24)19(25)27-4;1-10(2,3)15-9(14)8-6(11)4-5-7(12)13-8/h5-9H,10-12H2,1-4H3;4-5H,1-3H3
InChIKeyQIWNWQBOABHBKT-UHFFFAOYSA-N
XLogP7.09
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.43
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 165055563) is tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is CC(C)(C)OC(=O)c1nc(F)ccc1Br.COC(=O)c1cccc2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2.
What is the InChIKey of tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is QIWNWQBOABHBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4.C10H11BrFNO2/c1-21(2,3)28-20(26)18-16(22)8-9-17(23-18)24-11-10-13-6-5-7-14(15(13)12-24)19(25)27-4;1-10(2,3)15-9(14)8-6(11)4-5-7(12)13-8/h5-9H,10-12H2,1-4H3;4-5H,1-3H3.
What are the key properties of tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 723.43 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 165055563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).