8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one

C18H22ClFN2O — CID 70900109

IUPAC8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cc(F)cc(Cl)c1)C(=O)N2
InChIInChI=1S/C18H22ClFN2O/c1-17(2,3)12-4-6-18(7-5-12)21-15(16(23)22-18)11-8-13(19)10-14(20)9-11/h8-10,12H,4-7H2,1-3H3,(H,22,23)
InChIKeyKYUVFGFSIMIUGS-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.33
Rot. Bonds1

About 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one

8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 70900109) has the molecular formula C18H22ClFN2O and a molecular weight of 336.84 g/mol. Its IUPAC name is 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one
PubChem CID70900109
Molecular FormulaC18H22ClFN2O
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cc(F)cc(Cl)c1)C(=O)N2
InChIInChI=1S/C18H22ClFN2O/c1-17(2,3)12-4-6-18(7-5-12)21-15(16(23)22-18)11-8-13(19)10-14(20)9-11/h8-10,12H,4-7H2,1-3H3,(H,22,23)
InChIKeyKYUVFGFSIMIUGS-UHFFFAOYSA-N
XLogP4.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one (CID 70900109) is 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one is CC(C)(C)C1CCC2(CC1)N=C(c1cc(F)cc(Cl)c1)C(=O)N2.
What is the InChIKey of 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is KYUVFGFSIMIUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O/c1-17(2,3)12-4-6-18(7-5-12)21-15(16(23)22-18)11-8-13(19)10-14(20)9-11/h8-10,12H,4-7H2,1-3H3,(H,22,23).
What are the key properties of 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one?
8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 336.84 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-(3-chloro-5-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 70900109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).