5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid

C22H23FN2O7 — CID 68639088

About 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid

5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid (PubChem CID 68639088) has the molecular formula C22H23FN2O7 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid
• PubChem CID: 68639088
• Molecular Formula: C22H23FN2O7
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.15
• IUPAC Name: 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid
• SMILES: CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(=O)c2c1c1cc(F)ccc1n2C(=O)O
• InChI: InChI=1S/C22H23FN2O7/c1-5-31-16(26)10-12-8-9-24(21(30)32-22(2,3)4)19(27)18-17(12)14-11-13(23)6-7-15(14)25(18)20(28)29/h6-7,10-11H,5,8-9H2,1-4H3,(H,28,29)
• InChIKey: IMPRMSTYXCDRDA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 115.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid?

The IUPAC name of 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid (CID 68639088) is 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid.

What is the SMILES notation for 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid?

The canonical SMILES for 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid is CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(=O)c2c1c1cc(F)ccc1n2C(=O)O.

What is the InChIKey of 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid?

The InChIKey is IMPRMSTYXCDRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O7/c1-5-31-16(26)10-12-8-9-24(21(30)32-22(2,3)4)19(27)18-17(12)14-11-13(23)6-7-15(14)25(18)20(28)29/h6-7,10-11H,5,8-9H2,1-4H3,(H,28,29).

What are the key properties of 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid?

5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-ethoxy-2-oxoethylidene)-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid is sourced from PubChem (CID 68639088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).