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

C21H26ClFN2O7 — CID 58428097

IUPAC[3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(Cl)ccc(C)c2F)C(=O)N(OCOC)C12CCN(OC)CC2
InChIInChI=1S/C21H26ClFN2O7/c1-5-30-20(27)32-18-16(15-14(22)7-6-13(2)17(15)23)19(26)25(31-12-28-3)21(18)8-10-24(29-4)11-9-21/h6-7H,5,8-12H2,1-4H3
InChIKeyOYNIMCLCONTCSM-UHFFFAOYSA-N
MW472.90 g/mol
LogP3.45
Rot. Bonds7

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

[3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58428097) has the molecular formula C21H26ClFN2O7 and a molecular weight of 472.90 g/mol. Its IUPAC name is [3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-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-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58428097
Molecular FormulaC21H26ClFN2O7
Molecular Weight472.90 g/mol
Exact Mass472.14
IUPAC Name[3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(Cl)ccc(C)c2F)C(=O)N(OCOC)C12CCN(OC)CC2
InChIInChI=1S/C21H26ClFN2O7/c1-5-30-20(27)32-18-16(15-14(22)7-6-13(2)17(15)23)19(26)25(31-12-28-3)21(18)8-10-24(29-4)11-9-21/h6-7H,5,8-12H2,1-4H3
InChIKeyOYNIMCLCONTCSM-UHFFFAOYSA-N
XLogP3.45
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-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-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58428097) is [3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-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-1-(methoxymethoxy)-2-oxo-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-1-(methoxymethoxy)-2-oxo-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(OCOC)C12CCN(OC)CC2.
What is the InChIKey of [3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is OYNIMCLCONTCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O7/c1-5-30-20(27)32-18-16(15-14(22)7-6-13(2)17(15)23)19(26)25(31-12-28-3)21(18)8-10-24(29-4)11-9-21/h6-7H,5,8-12H2,1-4H3.
What are the key properties of [3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 472.90 g/mol, XLogP of 3.45, 7 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-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58428097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).