5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C15H13FN4O2 — CID 155560193

IUPAC5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=Nc3nonc3NC(c3ccccc3F)C12
InChIInChI=1S/C15H13FN4O2/c16-9-5-2-1-4-8(9)13-12-10(6-3-7-11(12)21)17-14-15(18-13)20-22-19-14/h1-2,4-5,12-13H,3,6-7H2,(H,18,20)
InChIKeyNCGVDJJTGIYUFS-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.82
Rot. Bonds1

About 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 155560193) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID155560193
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=Nc3nonc3NC(c3ccccc3F)C12
InChIInChI=1S/C15H13FN4O2/c16-9-5-2-1-4-8(9)13-12-10(6-3-7-11(12)21)17-14-15(18-13)20-22-19-14/h1-2,4-5,12-13H,3,6-7H2,(H,18,20)
InChIKeyNCGVDJJTGIYUFS-UHFFFAOYSA-N
XLogP2.82
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 155560193) is 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is O=C1CCCC2=Nc3nonc3NC(c3ccccc3F)C12.
What is the InChIKey of 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is NCGVDJJTGIYUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c16-9-5-2-1-4-8(9)13-12-10(6-3-7-11(12)21)17-14-15(18-13)20-22-19-14/h1-2,4-5,12-13H,3,6-7H2,(H,18,20).
What are the key properties of 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 300.29 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4,5,5a,7,8,9-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155560193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).