6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile

C16H17N5 — CID 138044888

IUPAC6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile
SMILESCN1CCCC(Nc2ccc(C#N)nn2)c2ccccc21
InChIInChI=1S/C16H17N5/c1-21-10-4-6-14(13-5-2-3-7-15(13)21)18-16-9-8-12(11-17)19-20-16/h2-3,5,7-9,14H,4,6,10H2,1H3,(H,18,20)
InChIKeyMFFXSZOXDAAGIL-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.73
Rot. Bonds2

About 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile

6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile (PubChem CID 138044888) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile
PubChem CID138044888
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile
SMILESCN1CCCC(Nc2ccc(C#N)nn2)c2ccccc21
InChIInChI=1S/C16H17N5/c1-21-10-4-6-14(13-5-2-3-7-15(13)21)18-16-9-8-12(11-17)19-20-16/h2-3,5,7-9,14H,4,6,10H2,1H3,(H,18,20)
InChIKeyMFFXSZOXDAAGIL-UHFFFAOYSA-N
XLogP2.73
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile (CID 138044888) is 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile is CN1CCCC(Nc2ccc(C#N)nn2)c2ccccc21.
What is the InChIKey of 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile?
The InChIKey is MFFXSZOXDAAGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-21-10-4-6-14(13-5-2-3-7-15(13)21)18-16-9-8-12(11-17)19-20-16/h2-3,5,7-9,14H,4,6,10H2,1H3,(H,18,20).
What are the key properties of 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile?
6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile has a molecular weight of 279.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile is sourced from PubChem (CID 138044888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).