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

C18H16FN3O — CID 11587621

IUPAC1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1
InChIInChI=1S/C18H16FN3O/c1-11(23)22-9-7-14-16-15(6-3-8-20-16)21-17(14)18(22)12-4-2-5-13(19)10-12/h2-6,8,10,18,21H,7,9H2,1H3
InChIKeyMCMQKUOPLOVAFA-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.20
Rot. Bonds1

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

1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone (PubChem CID 11587621) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone.

Molecular Properties

Compound Name1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
PubChem CID11587621
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1
InChIInChI=1S/C18H16FN3O/c1-11(23)22-9-7-14-16-15(6-3-8-20-16)21-17(14)18(22)12-4-2-5-13(19)10-12/h2-6,8,10,18,21H,7,9H2,1H3
InChIKeyMCMQKUOPLOVAFA-UHFFFAOYSA-N
XLogP3.20
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone?
The IUPAC name of 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone (CID 11587621) is 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone.
What is the SMILES notation for 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone?
The canonical SMILES for 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone is CC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1.
What is the InChIKey of 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone?
The InChIKey is MCMQKUOPLOVAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-11(23)22-9-7-14-16-15(6-3-8-20-16)21-17(14)18(22)12-4-2-5-13(19)10-12/h2-6,8,10,18,21H,7,9H2,1H3.
What are the key properties of 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone?
1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone has a molecular weight of 309.34 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone is sourced from PubChem (CID 11587621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).