15-fluoro-4-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

C20H12FN3O — CID 12997791

IUPAC15-fluoro-4-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(-c4ccccc4)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3O/c21-12-6-7-13-15(10-12)16-14(8-9-22-20(16)25)18-17(13)23-19(24-18)11-4-2-1-3-5-11/h1-10H,(H,22,25)(H,23,24)
InChIKeyRKEVLNISIKYNSD-UHFFFAOYSA-N
MW329.33 g/mol
LogP4.36
Rot. Bonds1

About 15-fluoro-4-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-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 12997791) has the molecular formula C20H12FN3O and a molecular weight of 329.33 g/mol. Its IUPAC name is 15-fluoro-4-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-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 CID12997791
Molecular FormulaC20H12FN3O
Molecular Weight329.33 g/mol
Exact Mass329.10
IUPAC Name15-fluoro-4-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(-c4ccccc4)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3O/c21-12-6-7-13-15(10-12)16-14(8-9-22-20(16)25)18-17(13)23-19(24-18)11-4-2-1-3-5-11/h1-10H,(H,22,25)(H,23,24)
InChIKeyRKEVLNISIKYNSD-UHFFFAOYSA-N
XLogP4.36
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 54.36
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-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-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-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 12997791) is 15-fluoro-4-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-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-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(-c4ccccc4)[nH]c3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-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 RKEVLNISIKYNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O/c21-12-6-7-13-15(10-12)16-14(8-9-22-20(16)25)18-17(13)23-19(24-18)11-4-2-1-3-5-11/h1-10H,(H,22,25)(H,23,24).
What are the key properties of 15-fluoro-4-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-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 329.33 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-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 12997791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).