1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone

C17H15FN4O — CID 66871810

IUPAC1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3cncnc23)C1c1cccc(F)c1
InChIInChI=1S/C17H15FN4O/c1-10(23)22-6-5-13-15-14(8-19-9-20-15)21-16(13)17(22)11-3-2-4-12(18)7-11/h2-4,7-9,17,21H,5-6H2,1H3
InChIKeySXNMNIAYEOJUQL-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.59
Rot. Bonds1

About 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone

1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone (PubChem CID 66871810) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone.

Molecular Properties

Compound Name1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
PubChem CID66871810
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3cncnc23)C1c1cccc(F)c1
InChIInChI=1S/C17H15FN4O/c1-10(23)22-6-5-13-15-14(8-19-9-20-15)21-16(13)17(22)11-3-2-4-12(18)7-11/h2-4,7-9,17,21H,5-6H2,1H3
InChIKeySXNMNIAYEOJUQL-UHFFFAOYSA-N
XLogP2.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?
The IUPAC name of 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone (CID 66871810) is 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone.
What is the SMILES notation for 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?
The canonical SMILES for 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone is CC(=O)N1CCc2c([nH]c3cncnc23)C1c1cccc(F)c1.
What is the InChIKey of 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?
The InChIKey is SXNMNIAYEOJUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-10(23)22-6-5-13-15-14(8-19-9-20-15)21-16(13)17(22)11-3-2-4-12(18)7-11/h2-4,7-9,17,21H,5-6H2,1H3.
What are the key properties of 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?
1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone has a molecular weight of 310.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone is sourced from PubChem (CID 66871810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).