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

C20H29F2N3O — CID 56853426

IUPAC1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one
SMILESCN1CCC(N(C)C2CCC(=O)N(Cc3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C20H29F2N3O/c1-23-10-7-18(8-11-23)24(2)17-5-6-20(26)25(12-9-17)14-15-3-4-16(21)13-19(15)22/h3-4,13,17-18H,5-12,14H2,1-2H3
InChIKeyWOFZYNJBEWDTHV-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.87
Rot. Bonds4

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

1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one (PubChem CID 56853426) has the molecular formula C20H29F2N3O and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one
PubChem CID56853426
Molecular FormulaC20H29F2N3O
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one
SMILESCN1CCC(N(C)C2CCC(=O)N(Cc3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C20H29F2N3O/c1-23-10-7-18(8-11-23)24(2)17-5-6-20(26)25(12-9-17)14-15-3-4-16(21)13-19(15)22/h3-4,13,17-18H,5-12,14H2,1-2H3
InChIKeyWOFZYNJBEWDTHV-UHFFFAOYSA-N
XLogP2.87
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.87
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-(1-methylpiperidin-4-yl)amino]azepan-2-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one (CID 56853426) is 1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one is CN1CCC(N(C)C2CCC(=O)N(Cc3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one?
The InChIKey is WOFZYNJBEWDTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O/c1-23-10-7-18(8-11-23)24(2)17-5-6-20(26)25(12-9-17)14-15-3-4-16(21)13-19(15)22/h3-4,13,17-18H,5-12,14H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one?
1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one has a molecular weight of 365.47 g/mol, XLogP of 2.87, 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-(1-methylpiperidin-4-yl)amino]azepan-2-one is sourced from PubChem (CID 56853426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).