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

C17H19FN4O3 — CID 134701820

IUPAC1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCc1nonc1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H19FN4O3/c1-12-15(20-25-19-12)11-16(23)21-7-2-8-22(10-9-21)17(24)13-3-5-14(18)6-4-13/h3-6H,2,7-11H2,1H3
InChIKeyAGOAPEOSTYNMFT-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.43
Rot. Bonds3

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

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (PubChem CID 134701820) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
PubChem CID134701820
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCc1nonc1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H19FN4O3/c1-12-15(20-25-19-12)11-16(23)21-7-2-8-22(10-9-21)17(24)13-3-5-14(18)6-4-13/h3-6H,2,7-11H2,1H3
InChIKeyAGOAPEOSTYNMFT-UHFFFAOYSA-N
XLogP1.43
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (CID 134701820) is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is Cc1nonc1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The InChIKey is AGOAPEOSTYNMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-12-15(20-25-19-12)11-16(23)21-7-2-8-22(10-9-21)17(24)13-3-5-14(18)6-4-13/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone has a molecular weight of 346.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is sourced from PubChem (CID 134701820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).