(1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H21FN2O2 — CID 9424512

About (1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 9424512) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is (1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 9424512
• Molecular Formula: C24H21FN2O2
• Molecular Weight: 388.44 g/mol
• Exact Mass: 388.16
• IUPAC Name: (1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2
• InChI: InChI=1S/C24H21FN2O2/c25-21-9-5-4-8-19(21)20-10-11-22(28)27-14-16-12-18(23(20)27)15-26(13-16)24(29)17-6-2-1-3-7-17/h1-11,16,18H,12-15H2/t16-,18+/m0/s1
• InChIKey: YCYIVZZPRPVOMX-FUHWJXTLSA-N
• XLogP: 3.91
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.44
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 9424512) is (1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2.

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

The InChIKey is YCYIVZZPRPVOMX-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H21FN2O2/c25-21-9-5-4-8-19(21)20-10-11-22(28)27-14-16-12-18(23(20)27)15-26(13-16)24(29)17-6-2-1-3-7-17/h1-11,16,18H,12-15H2/t16-,18+/m0/s1.

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

(1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 388.44 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-benzoyl-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 9424512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).