5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole

C23H26FN3O2 — CID 24617569

IUPAC5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(CN3CCCN(Cc4ccc(F)cc4)CC3)on2)cc1
InChIInChI=1S/C23H26FN3O2/c1-28-21-9-5-19(6-10-21)23-15-22(29-25-23)17-27-12-2-11-26(13-14-27)16-18-3-7-20(24)8-4-18/h3-10,15H,2,11-14,16-17H2,1H3
InChIKeyHVVKZDAZIFEHDU-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.20
Rot. Bonds6

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

5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 24617569) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
PubChem CID24617569
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(CN3CCCN(Cc4ccc(F)cc4)CC3)on2)cc1
InChIInChI=1S/C23H26FN3O2/c1-28-21-9-5-19(6-10-21)23-15-22(29-25-23)17-27-12-2-11-26(13-14-27)16-18-3-7-20(24)8-4-18/h3-10,15H,2,11-14,16-17H2,1H3
InChIKeyHVVKZDAZIFEHDU-UHFFFAOYSA-N
XLogP4.20
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole (CID 24617569) is 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2cc(CN3CCCN(Cc4ccc(F)cc4)CC3)on2)cc1.
What is the InChIKey of 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is HVVKZDAZIFEHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-28-21-9-5-19(6-10-21)23-15-22(29-25-23)17-27-12-2-11-26(13-14-27)16-18-3-7-20(24)8-4-18/h3-10,15H,2,11-14,16-17H2,1H3.
What are the key properties of 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole?
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 395.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 24617569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).