3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one

C16H20N4O2 — CID 20798960

IUPAC3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2ncon2)C1=O
InChIInChI=1S/C16H20N4O2/c1-17-13-8-5-9-14(12-6-3-2-4-7-12)20(16(13)21)10-15-18-11-22-19-15/h2-4,6-7,11,13-14,17H,5,8-10H2,1H3
InChIKeyKWLFWVDRTVYTBS-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.91
Rot. Bonds4

About 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one

3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one (PubChem CID 20798960) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one
PubChem CID20798960
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2ncon2)C1=O
InChIInChI=1S/C16H20N4O2/c1-17-13-8-5-9-14(12-6-3-2-4-7-12)20(16(13)21)10-15-18-11-22-19-15/h2-4,6-7,11,13-14,17H,5,8-10H2,1H3
InChIKeyKWLFWVDRTVYTBS-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one?
The IUPAC name of 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one (CID 20798960) is 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one is CNC1CCCC(c2ccccc2)N(Cc2ncon2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one?
The InChIKey is KWLFWVDRTVYTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-17-13-8-5-9-14(12-6-3-2-4-7-12)20(16(13)21)10-15-18-11-22-19-15/h2-4,6-7,11,13-14,17H,5,8-10H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one?
3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one has a molecular weight of 300.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(1,2,4-oxadiazol-3-ylmethyl)-7-phenylazepan-2-one is sourced from PubChem (CID 20798960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).