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

C23H27FN4O3 — CID 86903786

IUPAC4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN4O3/c24-20-9-7-18(8-10-20)15-26-11-4-12-27(14-13-26)16-21(29)17-28-22(25-31-23(28)30)19-5-2-1-3-6-19/h1-3,5-10,21,29H,4,11-17H2
InChIKeyLSAXJQYHNYBCAQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.21
Rot. Bonds7

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

4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903786) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903786
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN4O3/c24-20-9-7-18(8-10-20)15-26-11-4-12-27(14-13-26)16-21(29)17-28-22(25-31-23(28)30)19-5-2-1-3-6-19/h1-3,5-10,21,29H,4,11-17H2
InChIKeyLSAXJQYHNYBCAQ-UHFFFAOYSA-N
XLogP2.21
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-Hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903790
4-[3-[2-[(3-Fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903865
4-[3-[4-(4-Fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903879
4-[2-Hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903897
4-[3-[(2,6-Difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903915
4-[3-[4-(2,6-Difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903923
4-[3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903929
4-[3-[Cyclopropyl-[2-(3-fluorophenyl)ethyl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86949538
4-[2-Hydroxy-3-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86952545
4-[3-[3,3-Bis(trifluoromethyl)pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86967237
4-[2-Hydroxy-3-[methyl(3,3,3-trifluoropropyl)amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111111249
4-[3-[2,2-Difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111111265

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903786) is 4-[3-[4-[(4-fluorophenyl)methyl]-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)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1CC(O)CN1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is LSAXJQYHNYBCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c24-20-9-7-18(8-10-20)15-26-11-4-12-27(14-13-26)16-21(29)17-28-22(25-31-23(28)30)19-5-2-1-3-6-19/h1-3,5-10,21,29H,4,11-17H2.
What are the key properties of 4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 426.49 g/mol, XLogP of 2.21, 7 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)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).