13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile

C26H14FN5OS — CID 132504205

About 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile

13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile (PubChem CID 132504205) has the molecular formula C26H14FN5OS and a molecular weight of 463.50 g/mol. Its IUPAC name is 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile.

Molecular Properties

• Compound Name: 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile
• PubChem CID: 132504205
• Molecular Formula: C26H14FN5OS
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.09
• IUPAC Name: 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile
• SMILES: N#Cc1c(Nc2ccccc2)sc2c1nc(-c1ccccc1F)c1c(=O)n3ccccc3nc12
• InChI: InChI=1S/C26H14FN5OS/c27-18-11-5-4-10-16(18)21-20-23(30-19-12-6-7-13-32(19)26(20)33)24-22(31-21)17(14-28)25(34-24)29-15-8-2-1-3-9-15/h1-13,29H
• InChIKey: CQAZYFXWNOUDLL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile?

The IUPAC name of 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile (CID 132504205) is 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile.

What is the SMILES notation for 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile?

The canonical SMILES for 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile is N#Cc1c(Nc2ccccc2)sc2c1nc(-c1ccccc1F)c1c(=O)n3ccccc3nc12.

What is the InChIKey of 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile?

The InChIKey is CQAZYFXWNOUDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14FN5OS/c27-18-11-5-4-10-16(18)21-20-23(30-19-12-6-7-13-32(19)26(20)33)24-22(31-21)17(14-28)25(34-24)29-15-8-2-1-3-9-15/h1-13,29H.

What are the key properties of 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile?

13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile has a molecular weight of 463.50 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-anilino-17-(2-fluorophenyl)-2-oxo-12-thia-3,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),13,16-heptaene-14-carbonitrile is sourced from PubChem (CID 132504205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).