2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide

C36H34F2N4O4 — CID 67658434

About 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide

2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide (PubChem CID 67658434) has the molecular formula C36H34F2N4O4 and a molecular weight of 624.69 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide
• PubChem CID: 67658434
• Molecular Formula: C36H34F2N4O4
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.25
• IUPAC Name: 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide
• SMILES: Cc1ccc(C)n1-c1c(C(=O)Nc2ccccc2)cccc1C(=O)N1CCC(F)(F)C(=CC(=O)C(=O)NC(C)C)c2ccccc21
• InChI: InChI=1S/C36H34F2N4O4/c1-22(2)39-34(45)31(43)21-29-26-13-8-9-16-30(26)41(20-19-36(29,37)38)35(46)28-15-10-14-27(32(28)42-23(3)17-18-24(42)4)33(44)40-25-11-6-5-7-12-25/h5-18,21-22H,19-20H2,1-4H3,(H,39,45)(H,40,44)
• InChIKey: DEWZDAFGSWVPNQ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide?

The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide (CID 67658434) is 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide.

What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide?

The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide is Cc1ccc(C)n1-c1c(C(=O)Nc2ccccc2)cccc1C(=O)N1CCC(F)(F)C(=CC(=O)C(=O)NC(C)C)c2ccccc21.

What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide?

The InChIKey is DEWZDAFGSWVPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N4O4/c1-22(2)39-34(45)31(43)21-29-26-13-8-9-16-30(26)41(20-19-36(29,37)38)35(46)28-15-10-14-27(32(28)42-23(3)17-18-24(42)4)33(44)40-25-11-6-5-7-12-25/h5-18,21-22H,19-20H2,1-4H3,(H,39,45)(H,40,44).

What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide?

2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide has a molecular weight of 624.69 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylpyrrol-1-yl)-3-[5-[2,3-dioxo-3-(propan-2-ylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]-N-phenylbenzamide is sourced from PubChem (CID 67658434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).