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

C28H20FNO2 — CID 6555384

IUPAC(1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20FNO2/c29-19-11-13-20(14-12-19)30-27(31)25-21-15-16-22(26(25)28(30)32)24(21)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16,21-22,25-26H/t21-,22+,25-,26+
InChIKeyVXKOXQSDVLPQFM-MNHALERFSA-N
MW421.47 g/mol
LogP5.25
Rot. Bonds3

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

(1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6555384) has the molecular formula C28H20FNO2 and a molecular weight of 421.47 g/mol. Its IUPAC name is (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6555384
Molecular FormulaC28H20FNO2
Molecular Weight421.47 g/mol
Exact Mass421.15
IUPAC Name(1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20FNO2/c29-19-11-13-20(14-12-19)30-27(31)25-21-15-16-22(26(25)28(30)32)24(21)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16,21-22,25-26H/t21-,22+,25-,26+
InChIKeyVXKOXQSDVLPQFM-MNHALERFSA-N
XLogP5.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6555384) is (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VXKOXQSDVLPQFM-MNHALERFSA-N. The full InChI is InChI=1S/C28H20FNO2/c29-19-11-13-20(14-12-19)30-27(31)25-21-15-16-22(26(25)28(30)32)24(21)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16,21-22,25-26H/t21-,22+,25-,26+.
What are the key properties of (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 421.47 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6555384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).