1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one

C18H24F2N2O2 — CID 126464881

IUPAC1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
SMILESCN(C1CCC(=O)N(Cc2ccc(F)cc2F)CC1)C1CCOC1
InChIInChI=1S/C18H24F2N2O2/c1-21(16-7-9-24-12-16)15-4-5-18(23)22(8-6-15)11-13-2-3-14(19)10-17(13)20/h2-3,10,15-16H,4-9,11-12H2,1H3
InChIKeyBAQZAVCGMXUMBR-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.57
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one

1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one (PubChem CID 126464881) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
PubChem CID126464881
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
SMILESCN(C1CCC(=O)N(Cc2ccc(F)cc2F)CC1)C1CCOC1
InChIInChI=1S/C18H24F2N2O2/c1-21(16-7-9-24-12-16)15-4-5-18(23)22(8-6-15)11-13-2-3-14(19)10-17(13)20/h2-3,10,15-16H,4-9,11-12H2,1H3
InChIKeyBAQZAVCGMXUMBR-UHFFFAOYSA-N
XLogP2.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one (CID 126464881) is 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one is CN(C1CCC(=O)N(Cc2ccc(F)cc2F)CC1)C1CCOC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one?
The InChIKey is BAQZAVCGMXUMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-21(16-7-9-24-12-16)15-4-5-18(23)22(8-6-15)11-13-2-3-14(19)10-17(13)20/h2-3,10,15-16H,4-9,11-12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one?
1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one has a molecular weight of 338.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one is sourced from PubChem (CID 126464881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).