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

C22H26F2N2O — CID 110202207

IUPAC5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccc(F)cc2F)CCCCCCN1
InChIInChI=1S/C22H26F2N2O/c23-19-11-10-18(20(24)14-19)16-26-13-7-2-1-6-12-25-22(27)15-21(26)17-8-4-3-5-9-17/h3-5,8-11,14,21H,1-2,6-7,12-13,15-16H2,(H,25,27)
InChIKeyQNHYQJUSNSEANV-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.59
Rot. Bonds3

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

5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one (PubChem CID 110202207) has the molecular formula C22H26F2N2O and a molecular weight of 372.46 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
PubChem CID110202207
Molecular FormulaC22H26F2N2O
Molecular Weight372.46 g/mol
Exact Mass372.20
IUPAC Name5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccc(F)cc2F)CCCCCCN1
InChIInChI=1S/C22H26F2N2O/c23-19-11-10-18(20(24)14-19)16-26-13-7-2-1-6-12-25-22(27)15-21(26)17-8-4-3-5-9-17/h3-5,8-11,14,21H,1-2,6-7,12-13,15-16H2,(H,25,27)
InChIKeyQNHYQJUSNSEANV-UHFFFAOYSA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one (CID 110202207) is 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one is O=C1CC(c2ccccc2)N(Cc2ccc(F)cc2F)CCCCCCN1.
What is the InChIKey of 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The InChIKey is QNHYQJUSNSEANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O/c23-19-11-10-18(20(24)14-19)16-26-13-7-2-1-6-12-25-22(27)15-21(26)17-8-4-3-5-9-17/h3-5,8-11,14,21H,1-2,6-7,12-13,15-16H2,(H,25,27).
What are the key properties of 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one?
5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one has a molecular weight of 372.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)methyl]-4-phenyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110202207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).