[3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate

C26H28F2N2O4 — CID 58283733

IUPAC[3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2cc(-c3ccc(F)c(F)c3)ccc2C)C(=O)NC12CCC(CO)CC2
InChIInChI=1S/C26H28F2N2O4/c1-3-29-25(33)34-23-22(24(32)30-26(23)10-8-16(14-31)9-11-26)19-12-17(5-4-15(19)2)18-6-7-20(27)21(28)13-18/h4-7,12-13,16,31H,3,8-11,14H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyHHOQHBGHMLVHEQ-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.45
Rot. Bonds5

About [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate

[3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate (PubChem CID 58283733) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
PubChem CID58283733
Molecular FormulaC26H28F2N2O4
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Name[3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2cc(-c3ccc(F)c(F)c3)ccc2C)C(=O)NC12CCC(CO)CC2
InChIInChI=1S/C26H28F2N2O4/c1-3-29-25(33)34-23-22(24(32)30-26(23)10-8-16(14-31)9-11-26)19-12-17(5-4-15(19)2)18-6-7-20(27)21(28)13-18/h4-7,12-13,16,31H,3,8-11,14H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyHHOQHBGHMLVHEQ-UHFFFAOYSA-N
XLogP4.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?
The IUPAC name of [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate (CID 58283733) is [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate.
What is the SMILES notation for [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?
The canonical SMILES for [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate is CCNC(=O)OC1=C(c2cc(-c3ccc(F)c(F)c3)ccc2C)C(=O)NC12CCC(CO)CC2.
What is the InChIKey of [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?
The InChIKey is HHOQHBGHMLVHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c1-3-29-25(33)34-23-22(24(32)30-26(23)10-8-16(14-31)9-11-26)19-12-17(5-4-15(19)2)18-6-7-20(27)21(28)13-18/h4-7,12-13,16,31H,3,8-11,14H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?
[3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate has a molecular weight of 470.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(3,4-difluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate is sourced from PubChem (CID 58283733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).