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

C18H20N4O2 — CID 135715228

IUPAC8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCc1ccc(C2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C18H20N4O2/c1-10-4-6-11(7-5-10)15-14-12(8-18(2,3)9-13(14)23)19-16-17(20-15)22-24-21-16/h4-7,15H,8-9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyNPHBEXQRDHWWEW-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.60
Rot. Bonds1

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

8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135715228) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135715228
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCc1ccc(C2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C18H20N4O2/c1-10-4-6-11(7-5-10)15-14-12(8-18(2,3)9-13(14)23)19-16-17(20-15)22-24-21-16/h4-7,15H,8-9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyNPHBEXQRDHWWEW-UHFFFAOYSA-N
XLogP3.60
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135715228) is 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is Cc1ccc(C2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is NPHBEXQRDHWWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-10-4-6-11(7-5-10)15-14-12(8-18(2,3)9-13(14)23)19-16-17(20-15)22-24-21-16/h4-7,15H,8-9H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 324.38 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135715228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).