(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H16F5NO2 — CID 99722702

About (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99722702) has the molecular formula C28H16F5NO2 and a molecular weight of 493.43 g/mol. Its IUPAC name is (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 99722702
• Molecular Formula: C28H16F5NO2
• Molecular Weight: 493.43 g/mol
• Exact Mass: 493.11
• IUPAC Name: (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1c(F)c(F)c(F)c(F)c1F)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H16F5NO2/c29-21-22(30)24(32)26(25(33)23(21)31)34-27(35)19-15-11-12-16(20(19)28(34)36)18(15)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,15-16,19-20H/t15-,16-,19-,20-/m0/s1
• InChIKey: RKKPOMVVWXFLBL-FVCZOJIISA-N
• XLogP: 5.81
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99722702) is (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1c(F)c(F)c(F)c(F)c1F)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1.

What is the InChIKey of (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is RKKPOMVVWXFLBL-FVCZOJIISA-N. The full InChI is InChI=1S/C28H16F5NO2/c29-21-22(30)24(32)26(25(33)23(21)31)34-27(35)19-15-11-12-16(20(19)28(34)36)18(15)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,15-16,19-20H/t15-,16-,19-,20-/m0/s1.

What are the key properties of (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 493.43 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99722702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).