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

C18H22F2N4O2 — CID 118756519

IUPAC1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one
SMILESCc1nonc1CN(C)C1CCC(=O)N(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O2/c1-12-17(22-26-21-12)11-23(2)15-5-6-18(25)24(8-7-15)10-13-3-4-14(19)9-16(13)20/h3-4,9,15H,5-8,10-11H2,1-2H3
InChIKeyOFBXTFNVHWFDKS-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.67
Rot. Bonds5

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

1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one (PubChem CID 118756519) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one
PubChem CID118756519
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one
SMILESCc1nonc1CN(C)C1CCC(=O)N(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O2/c1-12-17(22-26-21-12)11-23(2)15-5-6-18(25)24(8-7-15)10-13-3-4-14(19)9-16(13)20/h3-4,9,15H,5-8,10-11H2,1-2H3
InChIKeyOFBXTFNVHWFDKS-UHFFFAOYSA-N
XLogP2.67
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one (CID 118756519) is 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one is Cc1nonc1CN(C)C1CCC(=O)N(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one?
The InChIKey is OFBXTFNVHWFDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-12-17(22-26-21-12)11-23(2)15-5-6-18(25)24(8-7-15)10-13-3-4-14(19)9-16(13)20/h3-4,9,15H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one?
1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one has a molecular weight of 364.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]azepan-2-one is sourced from PubChem (CID 118756519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).