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

C22H19FN2O2S — CID 9424513

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

(1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 9424513) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is (1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 9424513
• Molecular Formula: C22H19FN2O2S
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.12
• IUPAC Name: (1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2
• InChI: InChI=1S/C22H19FN2O2S/c23-18-5-2-1-4-16(18)17-7-8-20(26)25-12-14-10-15(21(17)25)13-24(11-14)22(27)19-6-3-9-28-19/h1-9,14-15H,10-13H2/t14-,15+/m0/s1
• InChIKey: VSIABTQSOMCJTB-LSDHHAIUSA-N
• XLogP: 3.98
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 9424513) is (1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2.

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

The InChIKey is VSIABTQSOMCJTB-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c23-18-5-2-1-4-16(18)17-7-8-20(26)25-12-14-10-15(21(17)25)13-24(11-14)22(27)19-6-3-9-28-19/h1-9,14-15H,10-13H2/t14-,15+/m0/s1.

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

(1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 394.47 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-3-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 9424513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).