3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione

C17H20BrFN2O4 — CID 90976526

IUPAC3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione
SMILESCON1CCC2(CC1)C(=O)C(c1cc(Br)c(F)cc1C)C(=O)N2OC
InChIInChI=1S/C17H20BrFN2O4/c1-10-8-13(19)12(18)9-11(10)14-15(22)17(21(25-3)16(14)23)4-6-20(24-2)7-5-17/h8-9,14H,4-7H2,1-3H3
InChIKeyPPCWEPWTQNPQKP-UHFFFAOYSA-N
MW415.26 g/mol
LogP2.35
Rot. Bonds3

About 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione

3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione (PubChem CID 90976526) has the molecular formula C17H20BrFN2O4 and a molecular weight of 415.26 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione
PubChem CID90976526
Molecular FormulaC17H20BrFN2O4
Molecular Weight415.26 g/mol
Exact Mass414.06
IUPAC Name3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione
SMILESCON1CCC2(CC1)C(=O)C(c1cc(Br)c(F)cc1C)C(=O)N2OC
InChIInChI=1S/C17H20BrFN2O4/c1-10-8-13(19)12(18)9-11(10)14-15(22)17(21(25-3)16(14)23)4-6-20(24-2)7-5-17/h8-9,14H,4-7H2,1-3H3
InChIKeyPPCWEPWTQNPQKP-UHFFFAOYSA-N
XLogP2.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione (CID 90976526) is 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione is CON1CCC2(CC1)C(=O)C(c1cc(Br)c(F)cc1C)C(=O)N2OC.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is PPCWEPWTQNPQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O4/c1-10-8-13(19)12(18)9-11(10)14-15(22)17(21(25-3)16(14)23)4-6-20(24-2)7-5-17/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione?
3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 415.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 90976526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).