4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine

C36H36FN3O — CID 123719925

About 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine

4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine (PubChem CID 123719925) has the molecular formula C36H36FN3O and a molecular weight of 545.70 g/mol. Its IUPAC name is 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine
• PubChem CID: 123719925
• Molecular Formula: C36H36FN3O
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.28
• IUPAC Name: 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine
• SMILES: Cc1cc(-c2ncccc2-c2ccc3c(c2)C(C(C)Cc2ccc(N4CCOCC4)cc2)=CC(C)C=N3)ccc1F
• InChI: InChI=1S/C36H36FN3O/c1-24-19-32(25(2)20-27-6-10-30(11-7-27)40-15-17-41-18-16-40)33-22-28(9-13-35(33)39-23-24)31-5-4-14-38-36(31)29-8-12-34(37)26(3)21-29/h4-14,19,21-25H,15-18,20H2,1-3H3
• InChIKey: OGLCESJEDUNEME-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 37.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine?

The IUPAC name of 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine (CID 123719925) is 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine?

The canonical SMILES for 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine is Cc1cc(-c2ncccc2-c2ccc3c(c2)C(C(C)Cc2ccc(N4CCOCC4)cc2)=CC(C)C=N3)ccc1F.

What is the InChIKey of 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine?

The InChIKey is OGLCESJEDUNEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O/c1-24-19-32(25(2)20-27-6-10-30(11-7-27)40-15-17-41-18-16-40)33-22-28(9-13-35(33)39-23-24)31-5-4-14-38-36(31)29-8-12-34(37)26(3)21-29/h4-14,19,21-25H,15-18,20H2,1-3H3.

What are the key properties of 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine?

4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine has a molecular weight of 545.70 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-3H-1-benzazepin-5-yl]propyl]phenyl]morpholine is sourced from PubChem (CID 123719925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).