2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

C17H14FN3O2 — CID 91546262

IUPAC2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESO=NC1CCN2c3c(cccc31)C(=O)NC2c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2/c18-11-6-4-10(5-7-11)16-19-17(22)13-3-1-2-12-14(20-23)8-9-21(16)15(12)13/h1-7,14,16H,8-9H2,(H,19,22)
InChIKeyKZFOEECZJDSJTJ-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.29
Rot. Bonds2

About 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (PubChem CID 91546262) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
PubChem CID91546262
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESO=NC1CCN2c3c(cccc31)C(=O)NC2c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2/c18-11-6-4-10(5-7-11)16-19-17(22)13-3-1-2-12-14(20-23)8-9-21(16)15(12)13/h1-7,14,16H,8-9H2,(H,19,22)
InChIKeyKZFOEECZJDSJTJ-UHFFFAOYSA-N
XLogP3.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The IUPAC name of 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (CID 91546262) is 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is O=NC1CCN2c3c(cccc31)C(=O)NC2c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The InChIKey is KZFOEECZJDSJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c18-11-6-4-10(5-7-11)16-19-17(22)13-3-1-2-12-14(20-23)8-9-21(16)15(12)13/h1-7,14,16H,8-9H2,(H,19,22).
What are the key properties of 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one has a molecular weight of 311.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is sourced from PubChem (CID 91546262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).