3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one

C17H21BrN2O4 — CID 130238859

IUPAC3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1C(=O)C(c2cc(Br)c(C)cc2C)=C(O)C12CCN(O)CC2
InChIInChI=1S/C17H21BrN2O4/c1-10-8-11(2)13(18)9-12(10)14-15(21)17(20(24-3)16(14)22)4-6-19(23)7-5-17/h8-9,21,23H,4-7H2,1-3H3
InChIKeyHNBUWUSGJQENTE-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.96
Rot. Bonds2

About 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one

3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 130238859) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID130238859
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1C(=O)C(c2cc(Br)c(C)cc2C)=C(O)C12CCN(O)CC2
InChIInChI=1S/C17H21BrN2O4/c1-10-8-11(2)13(18)9-12(10)14-15(21)17(20(24-3)16(14)22)4-6-19(23)7-5-17/h8-9,21,23H,4-7H2,1-3H3
InChIKeyHNBUWUSGJQENTE-UHFFFAOYSA-N
XLogP2.96
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 130238859) is 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is CON1C(=O)C(c2cc(Br)c(C)cc2C)=C(O)C12CCN(O)CC2.
What is the InChIKey of 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is HNBUWUSGJQENTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-10-8-11(2)13(18)9-12(10)14-15(21)17(20(24-3)16(14)22)4-6-19(23)7-5-17/h8-9,21,23H,4-7H2,1-3H3.
What are the key properties of 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 397.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-dimethylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 130238859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).