6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile

C21H23N3O — CID 68506719

IUPAC6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)ccc1C#N
InChIInChI=1S/C21H23N3O/c1-15-18(14-22)6-8-21(23-15)25-20-7-5-16-9-11-24(19-3-2-4-19)12-10-17(16)13-20/h5-8,13,19H,2-4,9-12H2,1H3
InChIKeyOKLSHSUVFJAFAO-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.01
Rot. Bonds3

About 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile

6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile (PubChem CID 68506719) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile
PubChem CID68506719
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)ccc1C#N
InChIInChI=1S/C21H23N3O/c1-15-18(14-22)6-8-21(23-15)25-20-7-5-16-9-11-24(19-3-2-4-19)12-10-17(16)13-20/h5-8,13,19H,2-4,9-12H2,1H3
InChIKeyOKLSHSUVFJAFAO-UHFFFAOYSA-N
XLogP4.01
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile (CID 68506719) is 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile is Cc1nc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)ccc1C#N.
What is the InChIKey of 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile?
The InChIKey is OKLSHSUVFJAFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-18(14-22)6-8-21(23-15)25-20-7-5-16-9-11-24(19-3-2-4-19)12-10-17(16)13-20/h5-8,13,19H,2-4,9-12H2,1H3.
What are the key properties of 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile?
6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 68506719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).