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

C30H24FNO4 — CID 98157545

IUPAC(1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H24FNO4/c1-35-21-11-3-17(4-12-21)25(18-5-13-22(36-2)14-6-18)26-23-15-16-24(26)28-27(23)29(33)32(30(28)34)20-9-7-19(31)8-10-20/h3-16,23-24,27-28H,1-2H3/t23-,24-,27+,28+/m0/s1
InChIKeyHANHVJMVFCUNSI-KBJUPQRZSA-N
MW481.52 g/mol
LogP5.27
Rot. Bonds5

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

(1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98157545) has the molecular formula C30H24FNO4 and a molecular weight of 481.52 g/mol. Its IUPAC name is (1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98157545
Molecular FormulaC30H24FNO4
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Name(1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H24FNO4/c1-35-21-11-3-17(4-12-21)25(18-5-13-22(36-2)14-6-18)26-23-15-16-24(26)28-27(23)29(33)32(30(28)34)20-9-7-19(31)8-10-20/h3-16,23-24,27-28H,1-2H3/t23-,24-,27+,28+/m0/s1
InChIKeyHANHVJMVFCUNSI-KBJUPQRZSA-N
XLogP5.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,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 98157545) is (1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(C(=C2[C@@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c2ccc(OC)cc2)cc1.
What is the InChIKey of (1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HANHVJMVFCUNSI-KBJUPQRZSA-N. The full InChI is InChI=1S/C30H24FNO4/c1-35-21-11-3-17(4-12-21)25(18-5-13-22(36-2)14-6-18)26-23-15-16-24(26)28-27(23)29(33)32(30(28)34)20-9-7-19(31)8-10-20/h3-16,23-24,27-28H,1-2H3/t23-,24-,27+,28+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 481.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98157545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).