3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine

C32H32N6O — CID 158393878

About 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine

3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine (PubChem CID 158393878) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine.

Molecular Properties

• Compound Name: 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine
• PubChem CID: 158393878
• Molecular Formula: C32H32N6O
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.26
• IUPAC Name: 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine
• SMILES: N#CCC(=O)N1c2ccccc2CCc2cccnc21.NCCCN1c2ccccc2CCc2cccnc21
• InChI: InChI=1S/C16H13N3O.C16H19N3/c17-10-9-15(20)19-14-6-2-1-4-12(14)7-8-13-5-3-11-18-16(13)19;17-10-4-12-19-15-7-2-1-5-13(15)8-9-14-6-3-11-18-16(14)19/h1-6,11H,7-9H2;1-3,5-7,11H,4,8-10,12,17H2
• InChIKey: GXHMHJCGWAFEHP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 99.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine?

The IUPAC name of 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine (CID 158393878) is 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine.

What is the SMILES notation for 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine?

The canonical SMILES for 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine is N#CCC(=O)N1c2ccccc2CCc2cccnc21.NCCCN1c2ccccc2CCc2cccnc21.

What is the InChIKey of 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine?

The InChIKey is GXHMHJCGWAFEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O.C16H19N3/c17-10-9-15(20)19-14-6-2-1-4-12(14)7-8-13-5-3-11-18-16(13)19;17-10-4-12-19-15-7-2-1-5-13(15)8-9-14-6-3-11-18-16(14)19/h1-6,11H,7-9H2;1-3,5-7,11H,4,8-10,12,17H2.

What are the key properties of 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine?

3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine has a molecular weight of 516.65 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)-3-oxopropanenitrile;3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)propan-1-amine is sourced from PubChem (CID 158393878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).