2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C31H32FN3O2 — CID 123501948

About 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 123501948) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 123501948
• Molecular Formula: C31H32FN3O2
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.25
• IUPAC Name: 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: Cc1cnc(C2=CCN(C(=O)CN3C(c4ccccc4)=CC(c4ccc(F)c(C)c4)=CCC3C)CC2)o1
• InChI: InChI=1S/C31H32FN3O2/c1-21-17-26(11-12-28(21)32)27-10-9-22(2)35(29(18-27)24-7-5-4-6-8-24)20-30(36)34-15-13-25(14-16-34)31-33-19-23(3)37-31/h4-8,10-13,17-19,22H,9,14-16,20H2,1-3H3
• InChIKey: MLOOFVIVGSOHTI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 123501948) is 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is Cc1cnc(C2=CCN(C(=O)CN3C(c4ccccc4)=CC(c4ccc(F)c(C)c4)=CCC3C)CC2)o1.

What is the InChIKey of 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is MLOOFVIVGSOHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O2/c1-21-17-26(11-12-28(21)32)27-10-9-22(2)35(29(18-27)24-7-5-4-6-8-24)20-30(36)34-15-13-25(14-16-34)31-33-19-23(3)37-31/h4-8,10-13,17-19,22H,9,14-16,20H2,1-3H3.

What are the key properties of 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 497.61 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluoro-3-methylphenyl)-2-methyl-7-phenyl-2,3-dihydroazepin-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 123501948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).