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

C18H25FN4O2 — CID 56802599

IUPAC2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol
SMILESCCc1nc(CN2CCCN(CC(O)c3cccc(F)c3)CC2)no1
InChIInChI=1S/C18H25FN4O2/c1-2-18-20-17(21-25-18)13-23-8-4-7-22(9-10-23)12-16(24)14-5-3-6-15(19)11-14/h3,5-6,11,16,24H,2,4,7-10,12-13H2,1H3
InChIKeyPWJCZXSDJKMPGJ-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.01
Rot. Bonds6

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

2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 56802599) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol
PubChem CID56802599
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol
SMILESCCc1nc(CN2CCCN(CC(O)c3cccc(F)c3)CC2)no1
InChIInChI=1S/C18H25FN4O2/c1-2-18-20-17(21-25-18)13-23-8-4-7-22(9-10-23)12-16(24)14-5-3-6-15(19)11-14/h3,5-6,11,16,24H,2,4,7-10,12-13H2,1H3
InChIKeyPWJCZXSDJKMPGJ-UHFFFAOYSA-N
XLogP2.01
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 95311967
(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
CID 95582295
4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
CID 124733003
3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 60570904
3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 51075932
(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol
CID 94380549
2-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 55843314
1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63101300
[3-(azetidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 130627522
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 29001704
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
3-ethyl-5-[[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 60502187

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol (CID 56802599) is 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol is CCc1nc(CN2CCCN(CC(O)c3cccc(F)c3)CC2)no1.
What is the InChIKey of 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is PWJCZXSDJKMPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-2-18-20-17(21-25-18)13-23-8-4-7-22(9-10-23)12-16(24)14-5-3-6-15(19)11-14/h3,5-6,11,16,24H,2,4,7-10,12-13H2,1H3.
What are the key properties of 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol?
2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol has a molecular weight of 348.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 56802599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).