2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

C18H19BrFNO4 — CID 67375167

IUPAC2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCc1cc(F)c(Br)cc1C1=C(O)C2(CCC3(CC2)OCCO3)NC1=O
InChIInChI=1S/C18H19BrFNO4/c1-10-8-13(20)12(19)9-11(10)14-15(22)17(21-16(14)23)2-4-18(5-3-17)24-6-7-25-18/h8-9,22H,2-7H2,1H3,(H,21,23)
InChIKeySTCBNJXCGYJEDZ-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.35
Rot. Bonds1

About 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (PubChem CID 67375167) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
PubChem CID67375167
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Name2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCc1cc(F)c(Br)cc1C1=C(O)C2(CCC3(CC2)OCCO3)NC1=O
InChIInChI=1S/C18H19BrFNO4/c1-10-8-13(20)12(19)9-11(10)14-15(22)17(21-16(14)23)2-4-18(5-3-17)24-6-7-25-18/h8-9,22H,2-7H2,1H3,(H,21,23)
InChIKeySTCBNJXCGYJEDZ-UHFFFAOYSA-N
XLogP3.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The IUPAC name of 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (CID 67375167) is 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is Cc1cc(F)c(Br)cc1C1=C(O)C2(CCC3(CC2)OCCO3)NC1=O.
What is the InChIKey of 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The InChIKey is STCBNJXCGYJEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c1-10-8-13(20)12(19)9-11(10)14-15(22)17(21-16(14)23)2-4-18(5-3-17)24-6-7-25-18/h8-9,22H,2-7H2,1H3,(H,21,23).
What are the key properties of 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one has a molecular weight of 412.26 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-methylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is sourced from PubChem (CID 67375167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).