(5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one

C18H22BrNO2 — CID 54707675

IUPAC(5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Br)cc(C)c1C1=C(O)[C@@]2(CCC[C@H](C)C2)NC1=O
InChIInChI=1S/C18H22BrNO2/c1-10-5-4-6-18(9-10)16(21)15(17(22)20-18)14-11(2)7-13(19)8-12(14)3/h7-8,10,21H,4-6,9H2,1-3H3,(H,20,22)/t10-,18-/m0/s1
InChIKeyJFSZTQKTLGYVIK-YPMLDQLKSA-N
MW364.28 g/mol
LogP4.41
Rot. Bonds1

About (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one

(5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 54707675) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID54707675
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name(5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Br)cc(C)c1C1=C(O)[C@@]2(CCC[C@H](C)C2)NC1=O
InChIInChI=1S/C18H22BrNO2/c1-10-5-4-6-18(9-10)16(21)15(17(22)20-18)14-11(2)7-13(19)8-12(14)3/h7-8,10,21H,4-6,9H2,1-3H3,(H,20,22)/t10-,18-/m0/s1
InChIKeyJFSZTQKTLGYVIK-YPMLDQLKSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one (CID 54707675) is (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one is Cc1cc(Br)cc(C)c1C1=C(O)[C@@]2(CCC[C@H](C)C2)NC1=O.
What is the InChIKey of (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is JFSZTQKTLGYVIK-YPMLDQLKSA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-10-5-4-6-18(9-10)16(21)15(17(22)20-18)14-11(2)7-13(19)8-12(14)3/h7-8,10,21H,4-6,9H2,1-3H3,(H,20,22)/t10-,18-/m0/s1.
What are the key properties of (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one?
(5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 364.28 g/mol, XLogP of 4.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54707675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).