N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide

C28H22F2N4O4 — CID 90197303

About N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide

N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide (PubChem CID 90197303) has the molecular formula C28H22F2N4O4 and a molecular weight of 516.50 g/mol. Its IUPAC name is N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide
• PubChem CID: 90197303
• Molecular Formula: C28H22F2N4O4
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide
• SMILES: C/C(C#N)=C1\c2ccc(CN(C(=O)C3CCC3)c3ccc(F)nc3[N+](=O)[O-])cc2COc2cc(F)ccc21
• InChI: InChI=1S/C28H22F2N4O4/c1-16(13-31)26-21-7-5-17(11-19(21)15-38-24-12-20(29)6-8-22(24)26)14-33(28(35)18-3-2-4-18)23-9-10-25(30)32-27(23)34(36)37/h5-12,18H,2-4,14-15H2,1H3/b26-16-
• InChIKey: MSRMDTJYESOJDR-QQXSKIMKSA-N
• XLogP: 5.84
• TPSA: 109.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide?

The IUPAC name of N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide (CID 90197303) is N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide.

What is the SMILES notation for N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide?

The canonical SMILES for N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide is C/C(C#N)=C1\c2ccc(CN(C(=O)C3CCC3)c3ccc(F)nc3[N+](=O)[O-])cc2COc2cc(F)ccc21.

What is the InChIKey of N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide?

The InChIKey is MSRMDTJYESOJDR-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H22F2N4O4/c1-16(13-31)26-21-7-5-17(11-19(21)15-38-24-12-20(29)6-8-22(24)26)14-33(28(35)18-3-2-4-18)23-9-10-25(30)32-27(23)34(36)37/h5-12,18H,2-4,14-15H2,1H3/b26-16-.

What are the key properties of N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide?

N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide has a molecular weight of 516.50 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide is sourced from PubChem (CID 90197303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).