(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

C30H24FNO4 — CID 124763285

IUPAC(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
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+/m1/s1
InChIKeyHANHVJMVFCUNSI-CDORBJOZSA-N
MW481.52 g/mol
LogP5.27
Rot. Bonds5

About (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

(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 (PubChem CID 124763285) has the molecular formula C30H24FNO4 and a molecular weight of 481.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124763285
Molecular FormulaC30H24FNO4
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Name(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
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+/m1/s1
InChIKeyHANHVJMVFCUNSI-CDORBJOZSA-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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Related Compounds

(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
(1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198979
(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
(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,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763410
methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055065
10-[bis(4-methoxyphenyl)methylidene]-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21370458
10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43835856
[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate
CID 21370456
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124558588
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is HANHVJMVFCUNSI-CDORBJOZSA-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+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 124763285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).