15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

C21H11F4N3O — CID 22574175

IUPAC15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3nc(-c4ccccc4C(F)(F)F)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C21H11F4N3O/c22-10-5-6-11-14(9-10)16-13(7-8-26-20(16)29)18-17(11)27-19(28-18)12-3-1-2-4-15(12)21(23,24)25/h1-9H,(H,26,29)(H,27,28)
InChIKeyMAMAXAVBDDWYKF-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.38
Rot. Bonds1

About 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (PubChem CID 22574175) has the molecular formula C21H11F4N3O and a molecular weight of 397.33 g/mol. Its IUPAC name is 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
PubChem CID22574175
Molecular FormulaC21H11F4N3O
Molecular Weight397.33 g/mol
Exact Mass397.08
IUPAC Name15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3nc(-c4ccccc4C(F)(F)F)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C21H11F4N3O/c22-10-5-6-11-14(9-10)16-13(7-8-26-20(16)29)18-17(11)27-19(28-18)12-3-1-2-4-15(12)21(23,24)25/h1-9H,(H,26,29)(H,27,28)
InChIKeyMAMAXAVBDDWYKF-UHFFFAOYSA-N
XLogP5.38
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (CID 22574175) is 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3nc(-c4ccccc4C(F)(F)F)[nH]c3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The InChIKey is MAMAXAVBDDWYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N3O/c22-10-5-6-11-14(9-10)16-13(7-8-26-20(16)29)18-17(11)27-19(28-18)12-3-1-2-4-15(12)21(23,24)25/h1-9H,(H,26,29)(H,27,28).
What are the key properties of 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one has a molecular weight of 397.33 g/mol, XLogP of 5.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[2-(trifluoromethyl)phenyl]-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 22574175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).