11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C30H23FN2O2S — CID 23832512

About 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23832512) has the molecular formula C30H23FN2O2S and a molecular weight of 494.59 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23832512
• Molecular Formula: C30H23FN2O2S
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.15
• IUPAC Name: 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: C=CCOc1ccccc1C=c1sc2n(c1=O)C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C30H23FN2O2S/c1-2-17-35-25-10-6-4-8-21(25)18-26-29(34)33-28(20-11-14-22(31)15-12-20)24-16-13-19-7-3-5-9-23(19)27(24)32-30(33)36-26/h2-12,14-15,18,28H,1,13,16-17H2
• InChIKey: UUJMQXUTWBTPAX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23832512) is 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is C=CCOc1ccccc1C=c1sc2n(c1=O)C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is UUJMQXUTWBTPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O2S/c1-2-17-35-25-10-6-4-8-21(25)18-26-29(34)33-28(20-11-14-22(31)15-12-20)24-16-13-19-7-3-5-9-23(19)27(24)32-30(33)36-26/h2-12,14-15,18,28H,1,13,16-17H2.

What are the key properties of 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 494.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 23832512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).