11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C17H9FN4 — CID 155792277

IUPAC11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES[C-]#[N+]c1ccc(-c2ccc3c(n2)[nH]c2ccncc23)cc1F
InChIInChI=1S/C17H9FN4/c1-19-16-4-2-10(8-13(16)18)14-5-3-11-12-9-20-7-6-15(12)22-17(11)21-14/h2-9H,(H,21,22)
InChIKeyOUJMBVBAYFEEMT-UHFFFAOYSA-N
MW288.29 g/mol
LogP4.47
Rot. Bonds1

About 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155792277) has the molecular formula C17H9FN4 and a molecular weight of 288.29 g/mol. Its IUPAC name is 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155792277
Molecular FormulaC17H9FN4
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES[C-]#[N+]c1ccc(-c2ccc3c(n2)[nH]c2ccncc23)cc1F
InChIInChI=1S/C17H9FN4/c1-19-16-4-2-10(8-13(16)18)14-5-3-11-12-9-20-7-6-15(12)22-17(11)21-14/h2-9H,(H,21,22)
InChIKeyOUJMBVBAYFEEMT-UHFFFAOYSA-N
XLogP4.47
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155792277) is 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is [C-]#[N+]c1ccc(-c2ccc3c(n2)[nH]c2ccncc23)cc1F.
What is the InChIKey of 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is OUJMBVBAYFEEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN4/c1-19-16-4-2-10(8-13(16)18)14-5-3-11-12-9-20-7-6-15(12)22-17(11)21-14/h2-9H,(H,21,22).
What are the key properties of 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 288.29 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluoro-4-isocyanophenyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155792277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).