5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one

C16H8F3NO — CID 54768129

IUPAC5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one
SMILESO=C1Nc2cccc3c2c1cc1cc(C(F)(F)F)ccc13
InChIInChI=1S/C16H8F3NO/c17-16(18,19)9-4-5-10-8(6-9)7-12-14-11(10)2-1-3-13(14)20-15(12)21/h1-7H,(H,20,21)
InChIKeyUZYDPPZESULXJP-UHFFFAOYSA-N
MW287.24 g/mol
LogP4.58
Rot. Bonds

About 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one

5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one (PubChem CID 54768129) has the molecular formula C16H8F3NO and a molecular weight of 287.24 g/mol. Its IUPAC name is 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one
PubChem CID54768129
Molecular FormulaC16H8F3NO
Molecular Weight287.24 g/mol
Exact Mass287.06
IUPAC Name5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one
SMILESO=C1Nc2cccc3c2c1cc1cc(C(F)(F)F)ccc13
InChIInChI=1S/C16H8F3NO/c17-16(18,19)9-4-5-10-8(6-9)7-12-14-11(10)2-1-3-13(14)20-15(12)21/h1-7H,(H,20,21)
InChIKeyUZYDPPZESULXJP-UHFFFAOYSA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one?
The IUPAC name of 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one (CID 54768129) is 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one.
What is the SMILES notation for 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one?
The canonical SMILES for 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one is O=C1Nc2cccc3c2c1cc1cc(C(F)(F)F)ccc13.
What is the InChIKey of 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one?
The InChIKey is UZYDPPZESULXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO/c17-16(18,19)9-4-5-10-8(6-9)7-12-14-11(10)2-1-3-13(14)20-15(12)21/h1-7H,(H,20,21).
What are the key properties of 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one?
5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one has a molecular weight of 287.24 g/mol, XLogP of 4.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-10-one is sourced from PubChem (CID 54768129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).