5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide

C29H28FN3O3 — CID 25129938

About 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide

5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 25129938) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide
• PubChem CID: 25129938
• Molecular Formula: C29H28FN3O3
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.21
• IUPAC Name: 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide
• SMILES: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(CCC/C3=N\O)Cc3ccccc32)cc1
• InChI: InChI=1S/C29H28FN3O3/c1-19-8-11-22(30)17-24(19)27(34)31-23-12-9-20(10-13-23)28(35)33-16-15-29(14-4-7-26(29)32-36)18-21-5-2-3-6-25(21)33/h2-3,5-6,8-13,17,36H,4,7,14-16,18H2,1H3,(H,31,34)/b32-26+
• InChIKey: WKEXGYXQBTXXDL-HMZBKAONSA-N
• XLogP: 5.98
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide?

The IUPAC name of 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide (CID 25129938) is 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide.

What is the SMILES notation for 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide?

The canonical SMILES for 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(CCC/C3=N\O)Cc3ccccc32)cc1.

What is the InChIKey of 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide?

The InChIKey is WKEXGYXQBTXXDL-HMZBKAONSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19-8-11-22(30)17-24(19)27(34)31-23-12-9-20(10-13-23)28(35)33-16-15-29(14-4-7-26(29)32-36)18-21-5-2-3-6-25(21)33/h2-3,5-6,8-13,17,36H,4,7,14-16,18H2,1H3,(H,31,34)/b32-26+.

What are the key properties of 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide?

5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 485.56 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 25129938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).