(8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C30H25F2N3S — CID 6878590

IUPAC(8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCc1ccc(C2=CSC3=NC4=C(CN(C)C/C4=C\c4ccc(F)cc4)[C@H](c4ccc(F)cc4)N23)cc1
InChIInChI=1S/C30H25F2N3S/c1-19-3-7-21(8-4-19)27-18-36-30-33-28-23(15-20-5-11-24(31)12-6-20)16-34(2)17-26(28)29(35(27)30)22-9-13-25(32)14-10-22/h3-15,18,29H,16-17H2,1-2H3/b23-15+/t29-/m0/s1
InChIKeyCVXLMFCXTSELCS-ZYTZQALASA-N
MW497.61 g/mol
LogP7.01
Rot. Bonds3

About (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

(8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 6878590) has the molecular formula C30H25F2N3S and a molecular weight of 497.61 g/mol. Its IUPAC name is (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID6878590
Molecular FormulaC30H25F2N3S
Molecular Weight497.61 g/mol
Exact Mass497.17
IUPAC Name(8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCc1ccc(C2=CSC3=NC4=C(CN(C)C/C4=C\c4ccc(F)cc4)[C@H](c4ccc(F)cc4)N23)cc1
InChIInChI=1S/C30H25F2N3S/c1-19-3-7-21(8-4-19)27-18-36-30-33-28-23(15-20-5-11-24(31)12-6-20)16-34(2)17-26(28)29(35(27)30)22-9-13-25(32)14-10-22/h3-15,18,29H,16-17H2,1-2H3/b23-15+/t29-/m0/s1
InChIKeyCVXLMFCXTSELCS-ZYTZQALASA-N
XLogP7.01
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 6878590) is (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Cc1ccc(C2=CSC3=NC4=C(CN(C)C/C4=C\c4ccc(F)cc4)[C@H](c4ccc(F)cc4)N23)cc1.
What is the InChIKey of (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is CVXLMFCXTSELCS-ZYTZQALASA-N. The full InChI is InChI=1S/C30H25F2N3S/c1-19-3-7-21(8-4-19)27-18-36-30-33-28-23(15-20-5-11-24(31)12-6-20)16-34(2)17-26(28)29(35(27)30)22-9-13-25(32)14-10-22/h3-15,18,29H,16-17H2,1-2H3/b23-15+/t29-/m0/s1.
What are the key properties of (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 497.61 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 6878590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).