5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C17H17FN4O2 — CID 135653984

IUPAC5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccccc1F
InChIInChI=1S/C17H17FN4O2/c1-17(2)7-11-13(12(23)8-17)14(9-5-3-4-6-10(9)18)20-16-15(19-11)21-24-22-16/h3-6,14H,7-8H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyJSZSCIVRPWALJT-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.43
Rot. Bonds1

About 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135653984) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135653984
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccccc1F
InChIInChI=1S/C17H17FN4O2/c1-17(2)7-11-13(12(23)8-17)14(9-5-3-4-6-10(9)18)20-16-15(19-11)21-24-22-16/h3-6,14H,7-8H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyJSZSCIVRPWALJT-UHFFFAOYSA-N
XLogP3.43
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135653984) is 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is CC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is JSZSCIVRPWALJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-17(2)7-11-13(12(23)8-17)14(9-5-3-4-6-10(9)18)20-16-15(19-11)21-24-22-16/h3-6,14H,7-8H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 328.35 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135653984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).