[3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C23H28ClFN2O7 — CID 58427968

IUPAC[3-(6-chloro-2-fluoro-3-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(c2c(Cl)ccc(C)c2F)C(=O)N(OC2CCCO2)C12CCN(OC)CC2
InChIInChI=1S/C23H28ClFN2O7/c1-4-31-22(29)33-20-18(17-15(24)8-7-14(2)19(17)25)21(28)27(34-16-6-5-13-32-16)23(20)9-11-26(30-3)12-10-23/h7-8,16H,4-6,9-13H2,1-3H3
InChIKeyIIHSUOUKIVRTIN-UHFFFAOYSA-N
MW498.94 g/mol
LogP3.98
Rot. Bonds6

About [3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58427968) has the molecular formula C23H28ClFN2O7 and a molecular weight of 498.94 g/mol. Its IUPAC name is [3-(6-chloro-2-fluoro-3-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-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58427968
Molecular FormulaC23H28ClFN2O7
Molecular Weight498.94 g/mol
Exact Mass498.16
IUPAC Name[3-(6-chloro-2-fluoro-3-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(c2c(Cl)ccc(C)c2F)C(=O)N(OC2CCCO2)C12CCN(OC)CC2
InChIInChI=1S/C23H28ClFN2O7/c1-4-31-22(29)33-20-18(17-15(24)8-7-14(2)19(17)25)21(28)27(34-16-6-5-13-32-16)23(20)9-11-26(30-3)12-10-23/h7-8,16H,4-6,9-13H2,1-3H3
InChIKeyIIHSUOUKIVRTIN-UHFFFAOYSA-N
XLogP3.98
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(6-chloro-2-fluoro-3-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-(6-chloro-2-fluoro-3-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-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58427968) is [3-(6-chloro-2-fluoro-3-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-(6-chloro-2-fluoro-3-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-(6-chloro-2-fluoro-3-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(c2c(Cl)ccc(C)c2F)C(=O)N(OC2CCCO2)C12CCN(OC)CC2.
What is the InChIKey of [3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is IIHSUOUKIVRTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O7/c1-4-31-22(29)33-20-18(17-15(24)8-7-14(2)19(17)25)21(28)27(34-16-6-5-13-32-16)23(20)9-11-26(30-3)12-10-23/h7-8,16H,4-6,9-13H2,1-3H3.
What are the key properties of [3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(6-chloro-2-fluoro-3-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 498.94 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-chloro-2-fluoro-3-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 58427968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).