4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

C27H29FN3O2+ — CID 7142807

About 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (PubChem CID 7142807) has the molecular formula C27H29FN3O2+ and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• PubChem CID: 7142807
• Molecular Formula: C27H29FN3O2+
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](CCCc2ccccc2)C1)c1ccc(F)cc1
• InChI: InChI=1S/C27H28FN3O2/c28-23-10-8-21(9-11-23)26(32)29-24-12-13-25-22-15-20(17-31(25)27(24)33)16-30(18-22)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-13,20,22H,4,7,14-18H2,(H,29,32)/p+1/t20-,22+/m0/s1
• InChIKey: XJUNBSLBWAGXKY-RBBKRZOGSA-O
• XLogP: 2.87
• TPSA: 55.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (CID 7142807) is 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](CCCc2ccccc2)C1)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The InChIKey is XJUNBSLBWAGXKY-RBBKRZOGSA-O. The full InChI is InChI=1S/C27H28FN3O2/c28-23-10-8-21(9-11-23)26(32)29-24-12-13-25-22-15-20(17-31(25)27(24)33)16-30(18-22)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-13,20,22H,4,7,14-18H2,(H,29,32)/p+1/t20-,22+/m0/s1.

What are the key properties of 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide has a molecular weight of 446.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is sourced from PubChem (CID 7142807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).