N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine

C20H24FN5 — CID 3229948

IUPACN-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCC2
InChIInChI=1S/C20H24FN5/c1-25(2)11-5-10-22-20-16-8-4-9-17(16)23-19-13-18(24-26(19)20)14-6-3-7-15(21)12-14/h3,6-7,12-13,22H,4-5,8-11H2,1-2H3
InChIKeySKSVYFLNGVJEEB-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.39
Rot. Bonds6

About N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3229948) has the molecular formula C20H24FN5 and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID3229948
Molecular FormulaC20H24FN5
Molecular Weight353.45 g/mol
Exact Mass353.20
IUPAC NameN-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCC2
InChIInChI=1S/C20H24FN5/c1-25(2)11-5-10-22-20-16-8-4-9-17(16)23-19-13-18(24-26(19)20)14-6-3-7-15(21)12-14/h3,6-7,12-13,22H,4-5,8-11H2,1-2H3
InChIKeySKSVYFLNGVJEEB-UHFFFAOYSA-N
XLogP3.39
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 3229948) is N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCC2.
What is the InChIKey of N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is SKSVYFLNGVJEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5/c1-25(2)11-5-10-22-20-16-8-4-9-17(16)23-19-13-18(24-26(19)20)14-6-3-7-15(21)12-14/h3,6-7,12-13,22H,4-5,8-11H2,1-2H3.
What are the key properties of N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 353.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3229948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).