[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C20H24BrFN2O5 — CID 58537936

IUPAC[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(C)C12CCN(OC)CC2
InChIInChI=1S/C20H24BrFN2O5/c1-5-28-19(26)29-17-16(13-11-14(21)15(22)10-12(13)2)18(25)23(3)20(17)6-8-24(27-4)9-7-20/h10-11H,5-9H2,1-4H3
InChIKeyWPGQNDKRJZNFSK-UHFFFAOYSA-N
MW471.32 g/mol
LogP3.65
Rot. Bonds4

About [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58537936) has the molecular formula C20H24BrFN2O5 and a molecular weight of 471.32 g/mol. Its IUPAC name is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58537936
Molecular FormulaC20H24BrFN2O5
Molecular Weight471.32 g/mol
Exact Mass470.09
IUPAC Name[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(C)C12CCN(OC)CC2
InChIInChI=1S/C20H24BrFN2O5/c1-5-28-19(26)29-17-16(13-11-14(21)15(22)10-12(13)2)18(25)23(3)20(17)6-8-24(27-4)9-7-20/h10-11H,5-9H2,1-4H3
InChIKeyWPGQNDKRJZNFSK-UHFFFAOYSA-N
XLogP3.65
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58537936) is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(C)C12CCN(OC)CC2.
What is the InChIKey of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is WPGQNDKRJZNFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN2O5/c1-5-28-19(26)29-17-16(13-11-14(21)15(22)10-12(13)2)18(25)23(3)20(17)6-8-24(27-4)9-7-20/h10-11H,5-9H2,1-4H3.
What are the key properties of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 471.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58537936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).