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

C16H18BrFN2O4 — CID 130239097

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

3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 130239097) has the molecular formula C16H18BrFN2O4 and a molecular weight of 401.23 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

• Compound Name: 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
• PubChem CID: 130239097
• Molecular Formula: C16H18BrFN2O4
• Molecular Weight: 401.23 g/mol
• Exact Mass: 400.04
• IUPAC Name: 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
• SMILES: CON1C(=O)C(c2cc(Br)c(F)cc2C)=C(O)C12CCN(O)CC2
• InChI: InChI=1S/C16H18BrFN2O4/c1-9-7-12(18)11(17)8-10(9)13-14(21)16(20(24-2)15(13)22)3-5-19(23)6-4-16/h7-8,21,23H,3-6H2,1-2H3
• InChIKey: QMTMTHYEGQFISZ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.23
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?

The IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 130239097) is 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

What is the SMILES notation for 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?

The canonical SMILES for 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is CON1C(=O)C(c2cc(Br)c(F)cc2C)=C(O)C12CCN(O)CC2.

What is the InChIKey of 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?

The InChIKey is QMTMTHYEGQFISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O4/c1-9-7-12(18)11(17)8-10(9)13-14(21)16(20(24-2)15(13)22)3-5-19(23)6-4-16/h7-8,21,23H,3-6H2,1-2H3.

What are the key properties of 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?

3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 401.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-4-fluoro-2-methylphenyl)-4,8-dihydroxy-1-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 130239097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).