methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate

C30H26Br2N4O6 — CID 158244372

IUPACmethyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(C3=CCOCC3)cnc2c1.COC(=O)c1cc(Br)c2ncc(C3=CCOCC3)nc2c1
InChIInChI=1S/2C15H13BrN2O3/c1-20-15(19)10-6-11(16)14-12(7-10)18-13(8-17-14)9-2-4-21-5-3-9;1-20-15(19)10-6-11(16)14-12(7-10)17-8-13(18-14)9-2-4-21-5-3-9/h2*2,6-8H,3-5H2,1H3
InChIKeyGFYBHGYOMCRQIK-UHFFFAOYSA-N
MW698.37 g/mol
LogP5.97
Rot. Bonds4

About methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate

methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate (PubChem CID 158244372) has the molecular formula C30H26Br2N4O6 and a molecular weight of 698.37 g/mol. Its IUPAC name is methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate
PubChem CID158244372
Molecular FormulaC30H26Br2N4O6
Molecular Weight698.37 g/mol
Exact Mass696.02
IUPAC Namemethyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(C3=CCOCC3)cnc2c1.COC(=O)c1cc(Br)c2ncc(C3=CCOCC3)nc2c1
InChIInChI=1S/2C15H13BrN2O3/c1-20-15(19)10-6-11(16)14-12(7-10)18-13(8-17-14)9-2-4-21-5-3-9;1-20-15(19)10-6-11(16)14-12(7-10)17-8-13(18-14)9-2-4-21-5-3-9/h2*2,6-8H,3-5H2,1H3
InChIKeyGFYBHGYOMCRQIK-UHFFFAOYSA-N
XLogP5.97
TPSA122.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.37
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-(3,6-dihydro-2H-pyran-4-yl)pyrazine-2-carboxylate
CID 177196857
methyl 7-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 167921343
methyl 8-bromo-2-[(2R)-2-methylmorpholin-4-yl]quinoxaline-6-carboxylate
CID 129029826
methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
CID 138495450
methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate
CID 167439336
methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate
CID 138495449
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656
methyl 5-bromoquinazoline-7-carboxylate
CID 171373776
methyl 6-bromo-8-fluoroquinoline-3-carboxylate
CID 138106125
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
methyl 3-bromoquinoline-7-carboxylate
CID 117100290
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate?
The IUPAC name of methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate (CID 158244372) is methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate is COC(=O)c1cc(Br)c2nc(C3=CCOCC3)cnc2c1.COC(=O)c1cc(Br)c2ncc(C3=CCOCC3)nc2c1.
What is the InChIKey of methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate?
The InChIKey is GFYBHGYOMCRQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13BrN2O3/c1-20-15(19)10-6-11(16)14-12(7-10)18-13(8-17-14)9-2-4-21-5-3-9;1-20-15(19)10-6-11(16)14-12(7-10)17-8-13(18-14)9-2-4-21-5-3-9/h2*2,6-8H,3-5H2,1H3.
What are the key properties of methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate?
methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate has a molecular weight of 698.37 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-2-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate;methyl 8-bromo-3-(3,6-dihydro-2H-pyran-4-yl)quinoxaline-6-carboxylate is sourced from PubChem (CID 158244372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).