(3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine

C26H24FNO3S — CID 162415850

IUPAC(3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine
SMILESC=C1COC(c2ccccc2)/C=C(/c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H24FNO3S/c1-19-8-14-24(15-9-19)32(29,30)28-17-20(2)18-31-26(22-6-4-3-5-7-22)16-25(28)21-10-12-23(27)13-11-21/h3-16,26H,2,17-18H2,1H3/b25-16-
InChIKeyMYDJXZHVZMZTEC-XYGWBWBKSA-N
MW449.55 g/mol
LogP5.49
Rot. Bonds4

About (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine

(3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine (PubChem CID 162415850) has the molecular formula C26H24FNO3S and a molecular weight of 449.55 g/mol. Its IUPAC name is (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine.

Molecular Properties

Compound Name(3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine
PubChem CID162415850
Molecular FormulaC26H24FNO3S
Molecular Weight449.55 g/mol
Exact Mass449.15
IUPAC Name(3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine
SMILESC=C1COC(c2ccccc2)/C=C(/c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H24FNO3S/c1-19-8-14-24(15-9-19)32(29,30)28-17-20(2)18-31-26(22-6-4-3-5-7-22)16-25(28)21-10-12-23(27)13-11-21/h3-16,26H,2,17-18H2,1H3/b25-16-
InChIKeyMYDJXZHVZMZTEC-XYGWBWBKSA-N
XLogP5.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine?
The IUPAC name of (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine (CID 162415850) is (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine.
What is the SMILES notation for (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine?
The canonical SMILES for (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine is C=C1COC(c2ccccc2)/C=C(/c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine?
The InChIKey is MYDJXZHVZMZTEC-XYGWBWBKSA-N. The full InChI is InChI=1S/C26H24FNO3S/c1-19-8-14-24(15-9-19)32(29,30)28-17-20(2)18-31-26(22-6-4-3-5-7-22)16-25(28)21-10-12-23(27)13-11-21/h3-16,26H,2,17-18H2,1H3/b25-16-.
What are the key properties of (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine?
(3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine has a molecular weight of 449.55 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine is sourced from PubChem (CID 162415850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).