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

C28H20FNO2 — CID 98198979

IUPAC(1R,2S,6S,7R)-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-/m0/s1
InChIKeyVXKOXQSDVLPQFM-JPMIEVGJSA-N
MW421.47 g/mol
LogP5.25
Rot. Bonds3

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

(1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98198979) has the molecular formula C28H20FNO2 and a molecular weight of 421.47 g/mol. Its IUPAC name is (1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98198979
Molecular FormulaC28H20FNO2
Molecular Weight421.47 g/mol
Exact Mass421.15
IUPAC Name(1R,2S,6S,7R)-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-/m0/s1
InChIKeyVXKOXQSDVLPQFM-JPMIEVGJSA-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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Related Compounds

(1R,2S,6S,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27138479
(1S,2S,6R,7R)-10-[bis(4-fluorophenyl)methylidene]-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51682791
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(1S,2S,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763285
(1S,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27013696
(3aR,4R,7S,7aS)-2-(4-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7238002
(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
(1S,2R,6R,7S)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98159063
(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722700
10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43835856
10-benzhydrylidene-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2871616
(1S,2R,6S,7S)-4-phenyl-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378154

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98198979) is (1R,2S,6S,7R)-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,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-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,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VXKOXQSDVLPQFM-JPMIEVGJSA-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-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-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,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98198979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).