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

C26H24FNO3S — CID 162415847

IUPAC(3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine
SMILESC=C1COC(c2ccc(F)cc2)/C=C(/c2ccccc2)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(22-10-12-23(27)13-11-22)16-25(28)21-6-4-3-5-7-21/h3-16,26H,2,17-18H2,1H3/b25-16-
InChIKeyNOGJONXHJNMOLX-XYGWBWBKSA-N
MW449.55 g/mol
LogP5.49
Rot. Bonds4

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

(3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine (PubChem CID 162415847) has the molecular formula C26H24FNO3S and a molecular weight of 449.55 g/mol. Its IUPAC name is (3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine.

Molecular Properties

Compound Name(3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine
PubChem CID162415847
Molecular FormulaC26H24FNO3S
Molecular Weight449.55 g/mol
Exact Mass449.15
IUPAC Name(3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine
SMILESC=C1COC(c2ccc(F)cc2)/C=C(/c2ccccc2)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(22-10-12-23(27)13-11-22)16-25(28)21-6-4-3-5-7-21/h3-16,26H,2,17-18H2,1H3/b25-16-
InChIKeyNOGJONXHJNMOLX-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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Related Compounds

9-Benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylene-1,5,9-triazacyclododecane
CID 3011742
6-(Methoxymethyl)-3-(4-methylbenzene-1-sulfonyl)-2-phenyl-1,3-oxazinane
CID 218606
3-[Bis(4-fluorophenyl)methoxy]-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 44357565
(R)-4-(p-ethylphenylsulfonyl)-2-(p-fluorophenyl)morpholine
CID 93690492
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
(2R,3S)-2-(4-fluorophenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3-dihydro-1,4-oxazine
CID 60154252
(2R,3S)-2-(4-fluorophenyl)-3,6-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 60154323
(3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine
CID 139051893
(3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine
CID 162415850
(3Z)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine
CID 162415853
(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine
CID 164668093
(2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine
CID 164668095

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine?
The IUPAC name of (3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine (CID 162415847) is (3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine.
What is the SMILES notation for (3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine?
The canonical SMILES for (3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine is C=C1COC(c2ccc(F)cc2)/C=C(/c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine?
The InChIKey is NOGJONXHJNMOLX-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(22-10-12-23(27)13-11-22)16-25(28)21-6-4-3-5-7-21/h3-16,26H,2,17-18H2,1H3/b25-16-.
What are the key properties of (3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine?
(3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-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)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine is sourced from PubChem (CID 162415847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).