7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H19N5O2 — CID 167960643

IUPAC7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(-c3nc(N4CCNCC4)no3)ccc2N1
InChIInChI=1S/C16H19N5O2/c22-14-3-1-2-11-10-12(4-5-13(11)18-14)15-19-16(20-23-15)21-8-6-17-7-9-21/h4-5,10,17H,1-3,6-9H2,(H,18,22)
InChIKeyPTMGBCGLFQYVOL-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.42
Rot. Bonds2

About 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 167960643) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID167960643
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(-c3nc(N4CCNCC4)no3)ccc2N1
InChIInChI=1S/C16H19N5O2/c22-14-3-1-2-11-10-12(4-5-13(11)18-14)15-19-16(20-23-15)21-8-6-17-7-9-21/h4-5,10,17H,1-3,6-9H2,(H,18,22)
InChIKeyPTMGBCGLFQYVOL-UHFFFAOYSA-N
XLogP1.42
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 167960643) is 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(-c3nc(N4CCNCC4)no3)ccc2N1.
What is the InChIKey of 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is PTMGBCGLFQYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-14-3-1-2-11-10-12(4-5-13(11)18-14)15-19-16(20-23-15)21-8-6-17-7-9-21/h4-5,10,17H,1-3,6-9H2,(H,18,22).
What are the key properties of 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 313.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-piperazin-1-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 167960643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).