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

C19H22BrFN2O5 — CID 59614596

IUPAC[3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)cc(F)c2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C19H22BrFN2O5/c1-4-27-18(25)28-16-15(13-9-12(20)10-14(21)11(13)2)17(24)22-19(16)5-7-23(26-3)8-6-19/h9-10H,4-8H2,1-3H3,(H,22,24)
InChIKeyBBKALPVBLFAZNW-UHFFFAOYSA-N
MW457.30 g/mol
LogP3.31
Rot. Bonds4

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

[3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 59614596) has the molecular formula C19H22BrFN2O5 and a molecular weight of 457.30 g/mol. Its IUPAC name is [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID59614596
Molecular FormulaC19H22BrFN2O5
Molecular Weight457.30 g/mol
Exact Mass456.07
IUPAC Name[3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)cc(F)c2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C19H22BrFN2O5/c1-4-27-18(25)28-16-15(13-9-12(20)10-14(21)11(13)2)17(24)22-19(16)5-7-23(26-3)8-6-19/h9-10H,4-8H2,1-3H3,(H,22,24)
InChIKeyBBKALPVBLFAZNW-UHFFFAOYSA-N
XLogP3.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 59614596) is [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(Br)cc(F)c2C)C(=O)NC12CCN(OC)CC2.
What is the InChIKey of [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is BBKALPVBLFAZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O5/c1-4-27-18(25)28-16-15(13-9-12(20)10-14(21)11(13)2)17(24)22-19(16)5-7-23(26-3)8-6-19/h9-10H,4-8H2,1-3H3,(H,22,24).
What are the key properties of [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 457.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-3-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 59614596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).