1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one

C17H24N2O — CID 23555163

IUPAC1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)(C)C1N=Cc2ccccc2N(C(C)(C)C)C1=O
InChIInChI=1S/C17H24N2O/c1-16(2,3)14-15(20)19(17(4,5)6)13-10-8-7-9-12(13)11-18-14/h7-11,14H,1-6H3
InChIKeyWFXSLJCWWPUAHU-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.67
Rot. Bonds

About 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one

1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one (PubChem CID 23555163) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one
PubChem CID23555163
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)(C)C1N=Cc2ccccc2N(C(C)(C)C)C1=O
InChIInChI=1S/C17H24N2O/c1-16(2,3)14-15(20)19(17(4,5)6)13-10-8-7-9-12(13)11-18-14/h7-11,14H,1-6H3
InChIKeyWFXSLJCWWPUAHU-UHFFFAOYSA-N
XLogP3.67
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-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 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one (CID 23555163) is 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one is CC(C)(C)C1N=Cc2ccccc2N(C(C)(C)C)C1=O.
What is the InChIKey of 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is WFXSLJCWWPUAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-16(2,3)14-15(20)19(17(4,5)6)13-10-8-7-9-12(13)11-18-14/h7-11,14H,1-6H3.
What are the key properties of 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one?
1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 272.39 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23555163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).