(1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H20FN2O+ — CID 7454111

About (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7454111) has the molecular formula C18H20FN2O+ and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7454111
• Molecular Formula: C18H20FN2O+
• Molecular Weight: 299.37 g/mol
• Exact Mass: 299.16
• IUPAC Name: (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2C[NH+](Cc2cccc(F)c2)C1
• InChI: InChI=1S/C18H19FN2O/c19-16-4-1-3-13(8-16)9-20-10-14-7-15(12-20)17-5-2-6-18(22)21(17)11-14/h1-6,8,14-15H,7,9-12H2/p+1/t14-,15+/m1/s1
• InChIKey: YTMVBSMANPFQMS-CABCVRRESA-O
• XLogP: 1.19
• TPSA: 26.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.37
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7454111) is (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2C[NH+](Cc2cccc(F)c2)C1.

What is the InChIKey of (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is YTMVBSMANPFQMS-CABCVRRESA-O. The full InChI is InChI=1S/C18H19FN2O/c19-16-4-1-3-13(8-16)9-20-10-14-7-15(12-20)17-5-2-6-18(22)21(17)11-14/h1-6,8,14-15H,7,9-12H2/p+1/t14-,15+/m1/s1.

What are the key properties of (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 299.37 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7454111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).