ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate

C26H29FN2O5 — CID 58436505

IUPACethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)ccc(-c3ccc(F)cc3)c2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C26H29FN2O5/c1-5-33-25(31)34-23-22(24(30)28-26(23)12-14-29(32-4)15-13-26)21-16(2)6-11-20(17(21)3)18-7-9-19(27)10-8-18/h6-11H,5,12-15H2,1-4H3,(H,28,30)
InChIKeyAJWSEIDEMPEUND-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.52
Rot. Bonds5

About ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate

ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 58436505) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID58436505
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Nameethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)ccc(-c3ccc(F)cc3)c2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C26H29FN2O5/c1-5-33-25(31)34-23-22(24(30)28-26(23)12-14-29(32-4)15-13-26)21-16(2)6-11-20(17(21)3)18-7-9-19(27)10-8-18/h6-11H,5,12-15H2,1-4H3,(H,28,30)
InChIKeyAJWSEIDEMPEUND-UHFFFAOYSA-N
XLogP4.52
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate (CID 58436505) is ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate is CCOC(=O)OC1=C(c2c(C)ccc(-c3ccc(F)cc3)c2C)C(=O)NC12CCN(OC)CC2.
What is the InChIKey of ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is AJWSEIDEMPEUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-5-33-25(31)34-23-22(24(30)28-26(23)12-14-29(32-4)15-13-26)21-16(2)6-11-20(17(21)3)18-7-9-19(27)10-8-18/h6-11H,5,12-15H2,1-4H3,(H,28,30).
What are the key properties of ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate?
ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 468.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 58436505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).