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

C21H22BrFN2O4 — CID 121396844

IUPACmethyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(F)c2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C21H22BrFN2O4/c1-21(2,3)29-20(27)18-15(22)6-8-17(24-18)25-10-9-12-14(11-25)13(19(26)28-4)5-7-16(12)23/h5-8H,9-11H2,1-4H3
InChIKeyNNLXGMXYQFELMD-UHFFFAOYSA-N
MW465.32 g/mol
LogP4.29
Rot. Bonds3

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

methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 121396844) has the molecular formula C21H22BrFN2O4 and a molecular weight of 465.32 g/mol. Its IUPAC name is methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID121396844
Molecular FormulaC21H22BrFN2O4
Molecular Weight465.32 g/mol
Exact Mass464.07
IUPAC Namemethyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(F)c2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C21H22BrFN2O4/c1-21(2,3)29-20(27)18-15(22)6-8-17(24-18)25-10-9-12-14(11-25)13(19(26)28-4)5-7-16(12)23/h5-8H,9-11H2,1-4H3
InChIKeyNNLXGMXYQFELMD-UHFFFAOYSA-N
XLogP4.29
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 121396844) is methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1ccc(F)c2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2.
What is the InChIKey of methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is NNLXGMXYQFELMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O4/c1-21(2,3)29-20(27)18-15(22)6-8-17(24-18)25-10-9-12-14(11-25)13(19(26)28-4)5-7-16(12)23/h5-8H,9-11H2,1-4H3.
What are the key properties of methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 465.32 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 121396844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).