8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one

C15H20F2N2O2 — CID 110201642

IUPAC8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one
SMILESO=C1CCN(Cc2ccc(F)cc2F)CCCOCCN1
InChIInChI=1S/C15H20F2N2O2/c16-13-3-2-12(14(17)10-13)11-19-6-1-8-21-9-5-18-15(20)4-7-19/h2-3,10H,1,4-9,11H2,(H,18,20)
InChIKeyNCOPBUMJEVUDGA-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.69
Rot. Bonds2

About 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one

8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one (PubChem CID 110201642) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one.

Molecular Properties

Compound Name8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one
PubChem CID110201642
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one
SMILESO=C1CCN(Cc2ccc(F)cc2F)CCCOCCN1
InChIInChI=1S/C15H20F2N2O2/c16-13-3-2-12(14(17)10-13)11-19-6-1-8-21-9-5-18-15(20)4-7-19/h2-3,10H,1,4-9,11H2,(H,18,20)
InChIKeyNCOPBUMJEVUDGA-UHFFFAOYSA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one?
The IUPAC name of 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one (CID 110201642) is 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one.
What is the SMILES notation for 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one?
The canonical SMILES for 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one is O=C1CCN(Cc2ccc(F)cc2F)CCCOCCN1.
What is the InChIKey of 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one?
The InChIKey is NCOPBUMJEVUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c16-13-3-2-12(14(17)10-13)11-19-6-1-8-21-9-5-18-15(20)4-7-19/h2-3,10H,1,4-9,11H2,(H,18,20).
What are the key properties of 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one?
8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one has a molecular weight of 298.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,4-difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one is sourced from PubChem (CID 110201642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).