7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione

C18H25BrN2O4 — CID 118183647

IUPAC7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione
SMILESCCCCOc1c2n(cc(Br)c1=O)CC1(CCCOC1)N(CC)C2=O
InChIInChI=1S/C18H25BrN2O4/c1-3-5-9-25-16-14-17(23)21(4-2)18(7-6-8-24-12-18)11-20(14)10-13(19)15(16)22/h10H,3-9,11-12H2,1-2H3
InChIKeyGTKITRYKCFIAKA-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.81
Rot. Bonds5

About 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione

7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione (PubChem CID 118183647) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione.

Molecular Properties

Compound Name7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione
PubChem CID118183647
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione
SMILESCCCCOc1c2n(cc(Br)c1=O)CC1(CCCOC1)N(CC)C2=O
InChIInChI=1S/C18H25BrN2O4/c1-3-5-9-25-16-14-17(23)21(4-2)18(7-6-8-24-12-18)11-20(14)10-13(19)15(16)22/h10H,3-9,11-12H2,1-2H3
InChIKeyGTKITRYKCFIAKA-UHFFFAOYSA-N
XLogP2.81
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione?
The IUPAC name of 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione (CID 118183647) is 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione.
What is the SMILES notation for 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione?
The canonical SMILES for 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione is CCCCOc1c2n(cc(Br)c1=O)CC1(CCCOC1)N(CC)C2=O.
What is the InChIKey of 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione?
The InChIKey is GTKITRYKCFIAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-3-5-9-25-16-14-17(23)21(4-2)18(7-6-8-24-12-18)11-20(14)10-13(19)15(16)22/h10H,3-9,11-12H2,1-2H3.
What are the key properties of 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione?
7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione has a molecular weight of 413.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-butoxy-2-ethylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxane]-1,8-dione is sourced from PubChem (CID 118183647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).