9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine

C18H12ClFN4O — CID 13225512

About 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine

9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine (PubChem CID 13225512) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine.

Molecular Properties

• Compound Name: 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine
• PubChem CID: 13225512
• Molecular Formula: C18H12ClFN4O
• Molecular Weight: 354.77 g/mol
• Exact Mass: 354.07
• IUPAC Name: 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine
• SMILES: Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=[N+]([O-])C2
• InChI: InChI=1S/C18H12ClFN4O/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)24(25)9-10-8-22-18(21)23-16(10)12/h1-8H,9H2,(H2,21,22,23)
• InChIKey: NBDMULRONZEXNZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 77.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.77
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine?

The IUPAC name of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine (CID 13225512) is 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine.

What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine?

The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine is Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=[N+]([O-])C2.

What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine?

The InChIKey is NBDMULRONZEXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)24(25)9-10-8-22-18(21)23-16(10)12/h1-8H,9H2,(H2,21,22,23).

What are the key properties of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine?

9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine has a molecular weight of 354.77 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine is sourced from PubChem (CID 13225512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).