2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H28N4O2 — CID 57345298

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CC5CCC3C5)CCO4)cc2[nH]1
InChIInChI=1S/C25H28N4O2/c1-15-9-19(18-4-6-22-23(12-18)27-16(2)26-22)11-20-14-28(7-8-31-24(15)20)25(30)29-13-17-3-5-21(29)10-17/h4,6,9,11-12,17,21H,3,5,7-8,10,13-14H2,1-2H3,(H,26,27)
InChIKeyKZJCMCWGVGHJFQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.65
Rot. Bonds1

About 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57345298) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID57345298
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CC5CCC3C5)CCO4)cc2[nH]1
InChIInChI=1S/C25H28N4O2/c1-15-9-19(18-4-6-22-23(12-18)27-16(2)26-22)11-20-14-28(7-8-31-24(15)20)25(30)29-13-17-3-5-21(29)10-17/h4,6,9,11-12,17,21H,3,5,7-8,10,13-14H2,1-2H3,(H,26,27)
InChIKeyKZJCMCWGVGHJFQ-UHFFFAOYSA-N
XLogP4.65
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone 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 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57345298) is 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CC5CCC3C5)CCO4)cc2[nH]1.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is KZJCMCWGVGHJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-15-9-19(18-4-6-22-23(12-18)27-16(2)26-22)11-20-14-28(7-8-31-24(15)20)25(30)29-13-17-3-5-21(29)10-17/h4,6,9,11-12,17,21H,3,5,7-8,10,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 416.53 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57345298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).