1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one

C16H20N4O2 — CID 56819980

IUPAC1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
SMILESCCc1noc(CN2CCNC(=O)CC2c2ccccc2)n1
InChIInChI=1S/C16H20N4O2/c1-2-14-18-16(22-19-14)11-20-9-8-17-15(21)10-13(20)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,21)
InChIKeyLVDHHIZRDGTNLI-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.70
Rot. Bonds4

About 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 56819980) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID56819980
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
SMILESCCc1noc(CN2CCNC(=O)CC2c2ccccc2)n1
InChIInChI=1S/C16H20N4O2/c1-2-14-18-16(22-19-14)11-20-9-8-17-15(21)10-13(20)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,21)
InChIKeyLVDHHIZRDGTNLI-UHFFFAOYSA-N
XLogP1.70
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one (CID 56819980) is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one is CCc1noc(CN2CCNC(=O)CC2c2ccccc2)n1.
What is the InChIKey of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is LVDHHIZRDGTNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-14-18-16(22-19-14)11-20-9-8-17-15(21)10-13(20)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,21).
What are the key properties of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one?
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 300.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 56819980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).