2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

C17H21FN4O3 — CID 134696329

IUPAC2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1nnc(CN2CCCN(C(=O)COc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C17H21FN4O3/c1-13-19-20-16(25-13)11-21-7-2-8-22(10-9-21)17(23)12-24-15-5-3-14(18)4-6-15/h3-6H,2,7-12H2,1H3
InChIKeyYGANUYSQRJBDNH-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.63
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 134696329) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID134696329
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1nnc(CN2CCCN(C(=O)COc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C17H21FN4O3/c1-13-19-20-16(25-13)11-21-7-2-8-22(10-9-21)17(23)12-24-15-5-3-14(18)4-6-15/h3-6H,2,7-12H2,1H3
InChIKeyYGANUYSQRJBDNH-UHFFFAOYSA-N
XLogP1.63
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 134696329) is 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1nnc(CN2CCCN(C(=O)COc3ccc(F)cc3)CC2)o1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YGANUYSQRJBDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-13-19-20-16(25-13)11-21-7-2-8-22(10-9-21)17(23)12-24-15-5-3-14(18)4-6-15/h3-6H,2,7-12H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 348.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134696329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).