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

C15H13ClN4O2 — CID 135653923

IUPAC5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=C1C(c1ccccc1Cl)Nc1nonc1N2
InChIInChI=1S/C15H13ClN4O2/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/h1-2,4-5,13H,3,6-7H2,(H,17,19)(H,18,20)
InChIKeyMTXKWYPIZQCHLF-UHFFFAOYSA-N
MW316.75 g/mol
LogP3.31
Rot. Bonds1

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

5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135653923) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135653923
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESO=C1CCCC2=C1C(c1ccccc1Cl)Nc1nonc1N2
InChIInChI=1S/C15H13ClN4O2/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/h1-2,4-5,13H,3,6-7H2,(H,17,19)(H,18,20)
InChIKeyMTXKWYPIZQCHLF-UHFFFAOYSA-N
XLogP3.31
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[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-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135653923) is 5-(2-chlorophenyl)-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-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is O=C1CCCC2=C1C(c1ccccc1Cl)Nc1nonc1N2.
What is the InChIKey of 5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is MTXKWYPIZQCHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/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/h1-2,4-5,13H,3,6-7H2,(H,17,19)(H,18,20).
What are the key properties of 5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 316.75 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135653923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).