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

C20H29FN4O — CID 56861172

IUPAC2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESCCc1nnc(CN2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)o1
InChIInChI=1S/C20H29FN4O/c1-4-19-22-23-20(26-19)14-24-10-5-11-25(18(13-24)15(2)3)12-16-6-8-17(21)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
InChIKeyQSECLFMFMSIZFO-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.50
Rot. Bonds6

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

2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 56861172) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID56861172
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESCCc1nnc(CN2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)o1
InChIInChI=1S/C20H29FN4O/c1-4-19-22-23-20(26-19)14-24-10-5-11-25(18(13-24)15(2)3)12-16-6-8-17(21)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
InChIKeyQSECLFMFMSIZFO-UHFFFAOYSA-N
XLogP3.50
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (CID 56861172) is 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is CCc1nnc(CN2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)o1.
What is the InChIKey of 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is QSECLFMFMSIZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-4-19-22-23-20(26-19)14-24-10-5-11-25(18(13-24)15(2)3)12-16-6-8-17(21)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3.
What are the key properties of 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 360.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56861172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).