[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone

C21H22FN5O2 — CID 53182151

IUPAC[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
SMILESCCc1noc(-c2cccnc2N2CCCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H22FN5O2/c1-2-18-24-20(29-25-18)17-5-3-10-23-19(17)26-11-4-12-27(14-13-26)21(28)15-6-8-16(22)9-7-15/h3,5-10H,2,4,11-14H2,1H3
InChIKeyFNPZWTGWYDBBSJ-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.19
Rot. Bonds4

About [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone

[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone (PubChem CID 53182151) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
PubChem CID53182151
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
SMILESCCc1noc(-c2cccnc2N2CCCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H22FN5O2/c1-2-18-24-20(29-25-18)17-5-3-10-23-19(17)26-11-4-12-27(14-13-26)21(28)15-6-8-16(22)9-7-15/h3,5-10H,2,4,11-14H2,1H3
InChIKeyFNPZWTGWYDBBSJ-UHFFFAOYSA-N
XLogP3.19
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone (CID 53182151) is [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone is CCc1noc(-c2cccnc2N2CCCN(C(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is FNPZWTGWYDBBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-2-18-24-20(29-25-18)17-5-3-10-23-19(17)26-11-4-12-27(14-13-26)21(28)15-6-8-16(22)9-7-15/h3,5-10H,2,4,11-14H2,1H3.
What are the key properties of [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 395.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 53182151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).