4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one

C20H26N4O2 — CID 56864368

IUPAC4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(Cc2nnc(C3CC3)o2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H26N4O2/c1-2-17-13-23(14-18-21-22-20(26-18)16-8-9-16)11-10-19(25)24(17)12-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3
InChIKeyPMYMGVYCASEECT-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.96
Rot. Bonds6

About 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one

4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one (PubChem CID 56864368) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
PubChem CID56864368
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(Cc2nnc(C3CC3)o2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H26N4O2/c1-2-17-13-23(14-18-21-22-20(26-18)16-8-9-16)11-10-19(25)24(17)12-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3
InChIKeyPMYMGVYCASEECT-UHFFFAOYSA-N
XLogP2.96
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one (CID 56864368) is 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one is CCC1CN(Cc2nnc(C3CC3)o2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one?
The InChIKey is PMYMGVYCASEECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-17-13-23(14-18-21-22-20(26-18)16-8-9-16)11-10-19(25)24(17)12-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3.
What are the key properties of 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one?
4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one has a molecular weight of 354.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 56864368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).