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

C23H28BrFN2O7 — CID 58428063

IUPAC[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(OC2CCCO2)C12CCN(OC)CC2
InChIInChI=1S/C23H28BrFN2O7/c1-4-31-22(29)33-20-19(15-13-16(24)17(25)12-14(15)2)21(28)27(34-18-6-5-11-32-18)23(20)7-9-26(30-3)10-8-23/h12-13,18H,4-11H2,1-3H3
InChIKeyBKKGODVNBNCVOO-UHFFFAOYSA-N
MW543.39 g/mol
LogP4.09
Rot. Bonds6

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

[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58428063) has the molecular formula C23H28BrFN2O7 and a molecular weight of 543.39 g/mol. Its IUPAC name is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-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-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58428063
Molecular FormulaC23H28BrFN2O7
Molecular Weight543.39 g/mol
Exact Mass542.11
IUPAC Name[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(OC2CCCO2)C12CCN(OC)CC2
InChIInChI=1S/C23H28BrFN2O7/c1-4-31-22(29)33-20-19(15-13-16(24)17(25)12-14(15)2)21(28)27(34-18-6-5-11-32-18)23(20)7-9-26(30-3)10-8-23/h12-13,18H,4-11H2,1-3H3
InChIKeyBKKGODVNBNCVOO-UHFFFAOYSA-N
XLogP4.09
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-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-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58428063) is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-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-2-oxo-1-(oxolan-2-yloxy)-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-2-oxo-1-(oxolan-2-yloxy)-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(OC2CCCO2)C12CCN(OC)CC2.
What is the InChIKey of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is BKKGODVNBNCVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN2O7/c1-4-31-22(29)33-20-19(15-13-16(24)17(25)12-14(15)2)21(28)27(34-18-6-5-11-32-18)23(20)7-9-26(30-3)10-8-23/h12-13,18H,4-11H2,1-3H3.
What are the key properties of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 543.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58428063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).