3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile

C24H20F2N4O — CID 71533248

IUPAC3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile
SMILESCC(=O)N1C2CCC1c1c(-c3cccc(C#N)c3)nn(Cc3ccc(F)cc3F)c1C2
InChIInChI=1S/C24H20F2N4O/c1-14(31)30-19-7-8-21(30)23-22(11-19)29(13-17-5-6-18(25)10-20(17)26)28-24(23)16-4-2-3-15(9-16)12-27/h2-6,9-10,19,21H,7-8,11,13H2,1H3
InChIKeyIPAJIOJPIIOEBO-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.36
Rot. Bonds3

About 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile

3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile (PubChem CID 71533248) has the molecular formula C24H20F2N4O and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile
PubChem CID71533248
Molecular FormulaC24H20F2N4O
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile
SMILESCC(=O)N1C2CCC1c1c(-c3cccc(C#N)c3)nn(Cc3ccc(F)cc3F)c1C2
InChIInChI=1S/C24H20F2N4O/c1-14(31)30-19-7-8-21(30)23-22(11-19)29(13-17-5-6-18(25)10-20(17)26)28-24(23)16-4-2-3-15(9-16)12-27/h2-6,9-10,19,21H,7-8,11,13H2,1H3
InChIKeyIPAJIOJPIIOEBO-UHFFFAOYSA-N
XLogP4.36
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile 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 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile?
The IUPAC name of 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile (CID 71533248) is 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile.
What is the SMILES notation for 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile?
The canonical SMILES for 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile is CC(=O)N1C2CCC1c1c(-c3cccc(C#N)c3)nn(Cc3ccc(F)cc3F)c1C2.
What is the InChIKey of 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile?
The InChIKey is IPAJIOJPIIOEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O/c1-14(31)30-19-7-8-21(30)23-22(11-19)29(13-17-5-6-18(25)10-20(17)26)28-24(23)16-4-2-3-15(9-16)12-27/h2-6,9-10,19,21H,7-8,11,13H2,1H3.
What are the key properties of 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile?
3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile has a molecular weight of 418.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-acetyl-5-[(2,4-difluorophenyl)methyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]benzonitrile is sourced from PubChem (CID 71533248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).