[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate

C23H22ClFN2O4 — CID 58545479

IUPAC[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCOCC2
InChIInChI=1S/C23H22ClFN2O4/c1-27(2)22(29)31-20-19(21(28)26-23(20)9-11-30-12-10-23)17-13-15(5-8-18(17)24)14-3-6-16(25)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,26,28)
InChIKeyNLHWTKRSFVLUII-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.23
Rot. Bonds3

About [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate

[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate (PubChem CID 58545479) has the molecular formula C23H22ClFN2O4 and a molecular weight of 444.89 g/mol. Its IUPAC name is [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
PubChem CID58545479
Molecular FormulaC23H22ClFN2O4
Molecular Weight444.89 g/mol
Exact Mass444.13
IUPAC Name[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCOCC2
InChIInChI=1S/C23H22ClFN2O4/c1-27(2)22(29)31-20-19(21(28)26-23(20)9-11-30-12-10-23)17-13-15(5-8-18(17)24)14-3-6-16(25)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,26,28)
InChIKeyNLHWTKRSFVLUII-UHFFFAOYSA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate (CID 58545479) is [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate is CN(C)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCOCC2.
What is the InChIKey of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate?
The InChIKey is NLHWTKRSFVLUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4/c1-27(2)22(29)31-20-19(21(28)26-23(20)9-11-30-12-10-23)17-13-15(5-8-18(17)24)14-3-6-16(25)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,26,28).
What are the key properties of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate?
[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate has a molecular weight of 444.89 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 58545479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).