3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one

C36H28FN3O3 — CID 139216335

About 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one

3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one (PubChem CID 139216335) has the molecular formula C36H28FN3O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one
• PubChem CID: 139216335
• Molecular Formula: C36H28FN3O3
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.21
• IUPAC Name: 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one
• SMILES: Cc1ccc(C)c2c(O)c(C3=Nc4ccccc4CC(c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)C3)c(=O)oc12
• InChI: InChI=1S/C36H28FN3O3/c1-21-12-13-22(2)35-31(21)34(41)32(36(42)43-35)30-19-25(18-24-8-6-7-11-29(24)38-30)28-20-40(27-9-4-3-5-10-27)39-33(28)23-14-16-26(37)17-15-23/h3-17,20,25,41H,18-19H2,1-2H3
• InChIKey: IEYUXOYBSPOMLB-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 80.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one?

The IUPAC name of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one (CID 139216335) is 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one.

What is the SMILES notation for 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one?

The canonical SMILES for 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one is Cc1ccc(C)c2c(O)c(C3=Nc4ccccc4CC(c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)C3)c(=O)oc12.

What is the InChIKey of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one?

The InChIKey is IEYUXOYBSPOMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN3O3/c1-21-12-13-22(2)35-31(21)34(41)32(36(42)43-35)30-19-25(18-24-8-6-7-11-29(24)38-30)28-20-40(27-9-4-3-5-10-27)39-33(28)23-14-16-26(37)17-15-23/h3-17,20,25,41H,18-19H2,1-2H3.

What are the key properties of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one?

3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one has a molecular weight of 569.64 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one is sourced from PubChem (CID 139216335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).