4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile

C25H17FN4O3 — CID 142468670

IUPAC4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile
SMILESN#Cc1ccc(C2c3n[nH]c(=O)c4cc(F)cc(c34)NC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H17FN4O3/c26-16-10-17-22-18(11-16)28-23(15-5-6-19-20(9-15)33-8-7-32-19)21(24(22)29-30-25(17)31)14-3-1-13(12-27)2-4-14/h1-6,9-11,21,23,28H,7-8H2,(H,30,31)
InChIKeyQKTPZIMKFFJPMU-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.00
Rot. Bonds2

About 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile

4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile (PubChem CID 142468670) has the molecular formula C25H17FN4O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile.

Molecular Properties

Compound Name4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile
PubChem CID142468670
Molecular FormulaC25H17FN4O3
Molecular Weight440.43 g/mol
Exact Mass440.13
IUPAC Name4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile
SMILESN#Cc1ccc(C2c3n[nH]c(=O)c4cc(F)cc(c34)NC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H17FN4O3/c26-16-10-17-22-18(11-16)28-23(15-5-6-19-20(9-15)33-8-7-32-19)21(24(22)29-30-25(17)31)14-3-1-13(12-27)2-4-14/h1-6,9-11,21,23,28H,7-8H2,(H,30,31)
InChIKeyQKTPZIMKFFJPMU-UHFFFAOYSA-N
XLogP4.00
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile?
The IUPAC name of 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile (CID 142468670) is 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile.
What is the SMILES notation for 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile?
The canonical SMILES for 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile is N#Cc1ccc(C2c3n[nH]c(=O)c4cc(F)cc(c34)NC2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile?
The InChIKey is QKTPZIMKFFJPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O3/c26-16-10-17-22-18(11-16)28-23(15-5-6-19-20(9-15)33-8-7-32-19)21(24(22)29-30-25(17)31)14-3-1-13(12-27)2-4-14/h1-6,9-11,21,23,28H,7-8H2,(H,30,31).
What are the key properties of 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile?
4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile has a molecular weight of 440.43 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile is sourced from PubChem (CID 142468670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).