3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one

C25H29N3O — CID 46889210

IUPAC3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one
SMILESCCC(C)(C)Cc1cnc(CCc2ccc3c(c2)CNC(=O)c2ccccc2-3)[nH]1
InChIInChI=1S/C25H29N3O/c1-4-25(2,3)14-19-16-26-23(28-19)12-10-17-9-11-20-18(13-17)15-27-24(29)22-8-6-5-7-21(20)22/h5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJZENRQDCHZVCPF-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.08
Rot. Bonds6

About 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one

3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one (PubChem CID 46889210) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one.

Molecular Properties

Compound Name3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one
PubChem CID46889210
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one
SMILESCCC(C)(C)Cc1cnc(CCc2ccc3c(c2)CNC(=O)c2ccccc2-3)[nH]1
InChIInChI=1S/C25H29N3O/c1-4-25(2,3)14-19-16-26-23(28-19)12-10-17-9-11-20-18(13-17)15-27-24(29)22-8-6-5-7-21(20)22/h5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJZENRQDCHZVCPF-UHFFFAOYSA-N
XLogP5.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-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 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one?
The IUPAC name of 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one (CID 46889210) is 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one.
What is the SMILES notation for 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one?
The canonical SMILES for 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one is CCC(C)(C)Cc1cnc(CCc2ccc3c(c2)CNC(=O)c2ccccc2-3)[nH]1.
What is the InChIKey of 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one?
The InChIKey is JZENRQDCHZVCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-4-25(2,3)14-19-16-26-23(28-19)12-10-17-9-11-20-18(13-17)15-27-24(29)22-8-6-5-7-21(20)22/h5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one?
3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one has a molecular weight of 387.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one is sourced from PubChem (CID 46889210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).