8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

C25H14FN3OS — CID 2242957

IUPAC8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESO=c1c2cc(-c3ccccc3)sc2nc2c3ccccc3c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C25H14FN3OS/c26-17-12-10-16(11-13-17)22-18-8-4-5-9-19(18)23-27-24-20(25(30)29(23)28-22)14-21(31-24)15-6-2-1-3-7-15/h1-14H
InChIKeyCUQYKSSUQNPUMM-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.93
Rot. Bonds2

About 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (PubChem CID 2242957) has the molecular formula C25H14FN3OS and a molecular weight of 423.47 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
PubChem CID2242957
Molecular FormulaC25H14FN3OS
Molecular Weight423.47 g/mol
Exact Mass423.08
IUPAC Name8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESO=c1c2cc(-c3ccccc3)sc2nc2c3ccccc3c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C25H14FN3OS/c26-17-12-10-16(11-13-17)22-18-8-4-5-9-19(18)23-27-24-20(25(30)29(23)28-22)14-21(31-24)15-6-2-1-3-7-15/h1-14H
InChIKeyCUQYKSSUQNPUMM-UHFFFAOYSA-N
XLogP5.93
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The IUPAC name of 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (CID 2242957) is 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.
What is the SMILES notation for 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The canonical SMILES for 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is O=c1c2cc(-c3ccccc3)sc2nc2c3ccccc3c(-c3ccc(F)cc3)nn12.
What is the InChIKey of 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The InChIKey is CUQYKSSUQNPUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14FN3OS/c26-17-12-10-16(11-13-17)22-18-8-4-5-9-19(18)23-27-24-20(25(30)29(23)28-22)14-21(31-24)15-6-2-1-3-7-15/h1-14H.
What are the key properties of 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one has a molecular weight of 423.47 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-14-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is sourced from PubChem (CID 2242957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).