3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine

C26H24FN5O — CID 58354577

IUPAC3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C26H24FN5O/c1-32(2)11-4-12-33-19-8-6-17(7-9-19)24-21(27)15-30-26-25(24)20-13-22(29-16-23(20)31-26)18-5-3-10-28-14-18/h3,5-10,13-16H,4,11-12H2,1-2H3,(H,30,31)
InChIKeyLDFSHFHHTJXOKL-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.31
Rot. Bonds7

About 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine

3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 58354577) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID58354577
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C26H24FN5O/c1-32(2)11-4-12-33-19-8-6-17(7-9-19)24-21(27)15-30-26-25(24)20-13-22(29-16-23(20)31-26)18-5-3-10-28-14-18/h3,5-10,13-16H,4,11-12H2,1-2H3,(H,30,31)
InChIKeyLDFSHFHHTJXOKL-UHFFFAOYSA-N
XLogP5.31
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine 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-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine (CID 58354577) is 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.
What is the InChIKey of 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is LDFSHFHHTJXOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-32(2)11-4-12-33-19-8-6-17(7-9-19)24-21(27)15-30-26-25(24)20-13-22(29-16-23(20)31-26)18-5-3-10-28-14-18/h3,5-10,13-16H,4,11-12H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 441.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 58354577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).