3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one

C17H16N4O3 — CID 54419033

IUPAC3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one
SMILESCC(C)(C)c1nc(-c2ncn3c2COC(=O)c2ccccc2-3)no1
InChIInChI=1S/C17H16N4O3/c1-17(2,3)16-19-14(20-24-16)13-12-8-23-15(22)10-6-4-5-7-11(10)21(12)9-18-13/h4-7,9H,8H2,1-3H3
InChIKeyVZMQFHOGKZBTMT-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.89
Rot. Bonds1

About 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one

3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one (PubChem CID 54419033) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one
PubChem CID54419033
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one
SMILESCC(C)(C)c1nc(-c2ncn3c2COC(=O)c2ccccc2-3)no1
InChIInChI=1S/C17H16N4O3/c1-17(2,3)16-19-14(20-24-16)13-12-8-23-15(22)10-6-4-5-7-11(10)21(12)9-18-13/h4-7,9H,8H2,1-3H3
InChIKeyVZMQFHOGKZBTMT-UHFFFAOYSA-N
XLogP2.89
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one?
The IUPAC name of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one (CID 54419033) is 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one.
What is the SMILES notation for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one?
The canonical SMILES for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one is CC(C)(C)c1nc(-c2ncn3c2COC(=O)c2ccccc2-3)no1.
What is the InChIKey of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one?
The InChIKey is VZMQFHOGKZBTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-17(2,3)16-19-14(20-24-16)13-12-8-23-15(22)10-6-4-5-7-11(10)21(12)9-18-13/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one?
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one has a molecular weight of 324.34 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][4,1]benzoxazepin-6-one is sourced from PubChem (CID 54419033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).