5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C15H14N4O2 — CID 135635000

IUPAC5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=C1C(c1ccccc1)Nc1nonc1N2
InChIInChI=1S/C15H14N4O2/c20-11-8-4-7-10-12(11)13(9-5-2-1-3-6-9)17-15-14(16-10)18-21-19-15/h1-3,5-6,13H,4,7-8H2,(H,16,18)(H,17,19)
InChIKeyGOFZSBUWYHJYKR-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.66
Rot. Bonds1

About 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135635000) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135635000
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=C1C(c1ccccc1)Nc1nonc1N2
InChIInChI=1S/C15H14N4O2/c20-11-8-4-7-10-12(11)13(9-5-2-1-3-6-9)17-15-14(16-10)18-21-19-15/h1-3,5-6,13H,4,7-8H2,(H,16,18)(H,17,19)
InChIKeyGOFZSBUWYHJYKR-UHFFFAOYSA-N
XLogP2.66
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135635000) is 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is O=C1CCCC2=C1C(c1ccccc1)Nc1nonc1N2.
What is the InChIKey of 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is GOFZSBUWYHJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-11-8-4-7-10-12(11)13(9-5-2-1-3-6-9)17-15-14(16-10)18-21-19-15/h1-3,5-6,13H,4,7-8H2,(H,16,18)(H,17,19).
What are the key properties of 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 282.30 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135635000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).