(4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone

C17H11F4N3O — CID 147476578

IUPAC(4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone
SMILESO=C(c1ccc(F)cc1)c1c2n(c3c(F)nc(F)c(F)c13)CCCN2
InChIInChI=1S/C17H11F4N3O/c18-9-4-2-8(3-5-9)14(25)11-10-12(19)15(20)23-16(21)13(10)24-7-1-6-22-17(11)24/h2-5,22H,1,6-7H2
InChIKeyFCUOOCHOEQRLMK-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.64
Rot. Bonds2

About (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone

(4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone (PubChem CID 147476578) has the molecular formula C17H11F4N3O and a molecular weight of 349.29 g/mol. Its IUPAC name is (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone
PubChem CID147476578
Molecular FormulaC17H11F4N3O
Molecular Weight349.29 g/mol
Exact Mass349.08
IUPAC Name(4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone
SMILESO=C(c1ccc(F)cc1)c1c2n(c3c(F)nc(F)c(F)c13)CCCN2
InChIInChI=1S/C17H11F4N3O/c18-9-4-2-8(3-5-9)14(25)11-10-12(19)15(20)23-16(21)13(10)24-7-1-6-22-17(11)24/h2-5,22H,1,6-7H2
InChIKeyFCUOOCHOEQRLMK-UHFFFAOYSA-N
XLogP3.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone (CID 147476578) is (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone is O=C(c1ccc(F)cc1)c1c2n(c3c(F)nc(F)c(F)c13)CCCN2.
What is the InChIKey of (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone?
The InChIKey is FCUOOCHOEQRLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O/c18-9-4-2-8(3-5-9)14(25)11-10-12(19)15(20)23-16(21)13(10)24-7-1-6-22-17(11)24/h2-5,22H,1,6-7H2.
What are the key properties of (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone?
(4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone has a molecular weight of 349.29 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone is sourced from PubChem (CID 147476578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).