5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide

C21H25N3O2 — CID 68504950

IUPAC5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C21H25N3O2/c1-22-21(25)20-8-7-19(14-23-20)26-18-6-5-15-9-11-24(17-3-2-4-17)12-10-16(15)13-18/h5-8,13-14,17H,2-4,9-12H2,1H3,(H,22,25)
InChIKeyUWGBZSHVFYGVFE-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.19
Rot. Bonds4

About 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide

5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide (PubChem CID 68504950) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide
PubChem CID68504950
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C21H25N3O2/c1-22-21(25)20-8-7-19(14-23-20)26-18-6-5-15-9-11-24(17-3-2-4-17)12-10-16(15)13-18/h5-8,13-14,17H,2-4,9-12H2,1H3,(H,22,25)
InChIKeyUWGBZSHVFYGVFE-UHFFFAOYSA-N
XLogP3.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide (CID 68504950) is 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1.
What is the InChIKey of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is UWGBZSHVFYGVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-22-21(25)20-8-7-19(14-23-20)26-18-6-5-15-9-11-24(17-3-2-4-17)12-10-16(15)13-18/h5-8,13-14,17H,2-4,9-12H2,1H3,(H,22,25).
What are the key properties of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide?
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68504950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).