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

C21H20F2N4O2 — CID 53148654

IUPAC(3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(Cc2nc(-c3cccc(F)c3)no2)CC1
InChIInChI=1S/C21H20F2N4O2/c22-17-6-1-4-15(12-17)20-24-19(29-25-20)14-26-8-3-9-27(11-10-26)21(28)16-5-2-7-18(23)13-16/h1-2,4-7,12-13H,3,8-11,14H2
InChIKeyOGLPDHZFGHLAMA-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.36
Rot. Bonds4

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

(3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 53148654) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID53148654
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name(3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(Cc2nc(-c3cccc(F)c3)no2)CC1
InChIInChI=1S/C21H20F2N4O2/c22-17-6-1-4-15(12-17)20-24-19(29-25-20)14-26-8-3-9-27(11-10-26)21(28)16-5-2-7-18(23)13-16/h1-2,4-7,12-13H,3,8-11,14H2
InChIKeyOGLPDHZFGHLAMA-UHFFFAOYSA-N
XLogP3.36
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 53148654) is (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone is O=C(c1cccc(F)c1)N1CCCN(Cc2nc(-c3cccc(F)c3)no2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OGLPDHZFGHLAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-17-6-1-4-15(12-17)20-24-19(29-25-20)14-26-8-3-9-27(11-10-26)21(28)16-5-2-7-18(23)13-16/h1-2,4-7,12-13H,3,8-11,14H2.
What are the key properties of (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone?
(3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 398.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53148654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).