6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C25H25FN5O2+ — CID 2023492

About 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2023492) has the molecular formula C25H25FN5O2+ and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 2023492
• Molecular Formula: C25H25FN5O2+
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: Nc1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2[n+]1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H24FN5O2/c26-17-11-9-16(10-12-17)15-31-22(27)19(24(32)28-18-6-2-1-3-7-18)14-20-23(31)29-21-8-4-5-13-30(21)25(20)33/h4-5,8-14,18,27H,1-3,6-7,15H2,(H,28,32)/p+1
• InChIKey: USHHKKVHMVNYOS-UHFFFAOYSA-O
• XLogP: 2.97
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The IUPAC name of 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2023492) is 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

What is the SMILES notation for 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The canonical SMILES for 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is Nc1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2[n+]1Cc1ccc(F)cc1.

What is the InChIKey of 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The InChIKey is USHHKKVHMVNYOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24FN5O2/c26-17-11-9-16(10-12-17)15-31-22(27)19(24(32)28-18-6-2-1-3-7-18)14-20-23(31)29-21-8-4-5-13-30(21)25(20)33/h4-5,8-14,18,27H,1-3,6-7,15H2,(H,28,32)/p+1.

What are the key properties of 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 2023492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).