ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate

C24H22FN2O5+ — CID 91293112

About ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate

ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (PubChem CID 91293112) has the molecular formula C24H22FN2O5+ and a molecular weight of 437.45 g/mol. Its IUPAC name is ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
• PubChem CID: 91293112
• Molecular Formula: C24H22FN2O5+
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.15
• IUPAC Name: ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
• SMILES: CCOC(=O)C1=C(CC)C2=NC=C(Cc3ccc(F)cc3)C3OC(C(C)=O)=C[N+](=C23)C1=O
• InChI: InChI=1S/C24H22FN2O5/c1-4-17-19(24(30)31-5-2)23(29)27-12-18(13(3)28)32-22-15(11-26-20(17)21(22)27)10-14-6-8-16(25)9-7-14/h6-9,11-12,22H,4-5,10H2,1-3H3/q+1
• InChIKey: SDOHSOSINDUEPE-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 85.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?

The IUPAC name of ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (CID 91293112) is ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate.

What is the SMILES notation for ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?

The canonical SMILES for ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate is CCOC(=O)C1=C(CC)C2=NC=C(Cc3ccc(F)cc3)C3OC(C(C)=O)=C[N+](=C23)C1=O.

What is the InChIKey of ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?

The InChIKey is SDOHSOSINDUEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN2O5/c1-4-17-19(24(30)31-5-2)23(29)27-12-18(13(3)28)32-22-15(11-26-20(17)21(22)27)10-14-6-8-16(25)9-7-14/h6-9,11-12,22H,4-5,10H2,1-3H3/q+1.

What are the key properties of ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?

ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-acetyl-10-ethyl-6-[(4-fluorophenyl)methyl]-12-oxo-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate is sourced from PubChem (CID 91293112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).