4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C30H29FN6OS — CID 129194470

About 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 129194470) has the molecular formula C30H29FN6OS and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 129194470
• Molecular Formula: C30H29FN6OS
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: C=N/C(=C\C=C/CF)c1ccc(Cn2nc3c(c2Sc2ccccc2)C(=O)N(C)C2=NC4CCCC4N23)cc1
• InChI: InChI=1S/C30H29FN6OS/c1-32-23(11-6-7-18-31)21-16-14-20(15-17-21)19-36-29(39-22-9-4-3-5-10-22)26-27(34-36)37-25-13-8-12-24(25)33-30(37)35(2)28(26)38/h3-7,9-11,14-17,24-25H,1,8,12-13,18-19H2,2H3/b7-6-,23-11-
• InChIKey: FPIBIEZMINADNK-LAFBOLATSA-N
• XLogP: 5.83
• TPSA: 66.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 129194470) is 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is C=N/C(=C\C=C/CF)c1ccc(Cn2nc3c(c2Sc2ccccc2)C(=O)N(C)C2=NC4CCCC4N23)cc1.

What is the InChIKey of 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is FPIBIEZMINADNK-LAFBOLATSA-N. The full InChI is InChI=1S/C30H29FN6OS/c1-32-23(11-6-7-18-31)21-16-14-20(15-17-21)19-36-29(39-22-9-4-3-5-10-22)26-27(34-36)37-25-13-8-12-24(25)33-30(37)35(2)28(26)38/h3-7,9-11,14-17,24-25H,1,8,12-13,18-19H2,2H3/b7-6-,23-11-.

What are the key properties of 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 540.67 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 129194470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).