4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C22H25FN4O3 — CID 86903879

IUPAC4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O3/c23-18-7-9-19(10-8-18)26-12-4-11-25(13-14-26)15-20(28)16-27-21(24-30-22(27)29)17-5-2-1-3-6-17/h1-3,5-10,20,28H,4,11-16H2
InChIKeyCSLCEIVKNPTEHJ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.22
Rot. Bonds6

About 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903879) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903879
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O3/c23-18-7-9-19(10-8-18)26-12-4-11-25(13-14-26)15-20(28)16-27-21(24-30-22(27)29)17-5-2-1-3-6-17/h1-3,5-10,20,28H,4,11-16H2
InChIKeyCSLCEIVKNPTEHJ-UHFFFAOYSA-N
XLogP2.22
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903879) is 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1CC(O)CN1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is CSLCEIVKNPTEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-18-7-9-19(10-8-18)26-12-4-11-25(13-14-26)15-20(28)16-27-21(24-30-22(27)29)17-5-2-1-3-6-17/h1-3,5-10,20,28H,4,11-16H2.
What are the key properties of 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 412.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).