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

C26H31N3O — CID 46889232

IUPAC3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one
SMILESCCC(C)(C)Cc1cnc(CCc2ccc3c(c2)CN(C)C(=O)c2ccccc2-3)[nH]1
InChIInChI=1S/C26H31N3O/c1-5-26(2,3)15-20-16-27-24(28-20)13-11-18-10-12-21-19(14-18)17-29(4)25(30)23-9-7-6-8-22(21)23/h6-10,12,14,16H,5,11,13,15,17H2,1-4H3,(H,27,28)
InChIKeyXYENAQYTNXESOG-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.43
Rot. Bonds6

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

3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one (PubChem CID 46889232) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one.

Molecular Properties

Compound Name3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one
PubChem CID46889232
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one
SMILESCCC(C)(C)Cc1cnc(CCc2ccc3c(c2)CN(C)C(=O)c2ccccc2-3)[nH]1
InChIInChI=1S/C26H31N3O/c1-5-26(2,3)15-20-16-27-24(28-20)13-11-18-10-12-21-19(14-18)17-29(4)25(30)23-9-7-6-8-22(21)23/h6-10,12,14,16H,5,11,13,15,17H2,1-4H3,(H,27,28)
InChIKeyXYENAQYTNXESOG-UHFFFAOYSA-N
XLogP5.43
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one?
The IUPAC name of 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one (CID 46889232) is 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one.
What is the SMILES notation for 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one?
The canonical SMILES for 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one is CCC(C)(C)Cc1cnc(CCc2ccc3c(c2)CN(C)C(=O)c2ccccc2-3)[nH]1.
What is the InChIKey of 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one?
The InChIKey is XYENAQYTNXESOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-5-26(2,3)15-20-16-27-24(28-20)13-11-18-10-12-21-19(14-18)17-29(4)25(30)23-9-7-6-8-22(21)23/h6-10,12,14,16H,5,11,13,15,17H2,1-4H3,(H,27,28).
What are the key properties of 3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one?
3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one has a molecular weight of 401.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 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]-6-methyl-5H-benzo[d][2]benzazepin-7-one is sourced from PubChem (CID 46889232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).