3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one

C18H23BrClN2O2- — CID 163822782

IUPAC3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one
SMILESCCc1cc(C)cc(Br)c1C1(Cl)C(=O)NC2(CCC(C)CC2)N1[O-]
InChIInChI=1S/C18H23BrClN2O2/c1-4-13-9-12(3)10-14(19)15(13)18(20)16(23)21-17(22(18)24)7-5-11(2)6-8-17/h9-11H,4-8H2,1-3H3,(H,21,23)/q-1
InChIKeyUVZKMWKRFKEMTA-UHFFFAOYSA-N
MW414.75 g/mol
LogP4.55
Rot. Bonds2

About 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one

3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one (PubChem CID 163822782) has the molecular formula C18H23BrClN2O2- and a molecular weight of 414.75 g/mol. Its IUPAC name is 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one
PubChem CID163822782
Molecular FormulaC18H23BrClN2O2-
Molecular Weight414.75 g/mol
Exact Mass413.06
IUPAC Name3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one
SMILESCCc1cc(C)cc(Br)c1C1(Cl)C(=O)NC2(CCC(C)CC2)N1[O-]
InChIInChI=1S/C18H23BrClN2O2/c1-4-13-9-12(3)10-14(19)15(13)18(20)16(23)21-17(22(18)24)7-5-11(2)6-8-17/h9-11H,4-8H2,1-3H3,(H,21,23)/q-1
InChIKeyUVZKMWKRFKEMTA-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.75
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one (CID 163822782) is 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one is CCc1cc(C)cc(Br)c1C1(Cl)C(=O)NC2(CCC(C)CC2)N1[O-].
What is the InChIKey of 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one?
The InChIKey is UVZKMWKRFKEMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrClN2O2/c1-4-13-9-12(3)10-14(19)15(13)18(20)16(23)21-17(22(18)24)7-5-11(2)6-8-17/h9-11H,4-8H2,1-3H3,(H,21,23)/q-1.
What are the key properties of 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one?
3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one has a molecular weight of 414.75 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-ethyl-4-methylphenyl)-3-chloro-8-methyl-4-oxido-1,4-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 163822782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).