4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one

C17H32N2O — CID 59415452

IUPAC4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
SMILESCC(C)(C)C1CCCN2CCCC(C(C)(C)C)N2C1=O
InChIInChI=1S/C17H32N2O/c1-16(2,3)13-9-7-11-18-12-8-10-14(17(4,5)6)19(18)15(13)20/h13-14H,7-12H2,1-6H3
InChIKeyWOZPVUZHTYVZPW-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.70
Rot. Bonds

About 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one

4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one (PubChem CID 59415452) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one.

Molecular Properties

Compound Name4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
PubChem CID59415452
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
SMILESCC(C)(C)C1CCCN2CCCC(C(C)(C)C)N2C1=O
InChIInChI=1S/C17H32N2O/c1-16(2,3)13-9-7-11-18-12-8-10-14(17(4,5)6)19(18)15(13)20/h13-14H,7-12H2,1-6H3
InChIKeyWOZPVUZHTYVZPW-UHFFFAOYSA-N
XLogP3.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-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 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one?
The IUPAC name of 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one (CID 59415452) is 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one.
What is the SMILES notation for 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one?
The canonical SMILES for 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one is CC(C)(C)C1CCCN2CCCC(C(C)(C)C)N2C1=O.
What is the InChIKey of 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one?
The InChIKey is WOZPVUZHTYVZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-16(2,3)13-9-7-11-18-12-8-10-14(17(4,5)6)19(18)15(13)20/h13-14H,7-12H2,1-6H3.
What are the key properties of 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one?
4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one has a molecular weight of 280.46 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one is sourced from PubChem (CID 59415452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).