5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

C23H19FN6 — CID 156536320

IUPAC5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1cc2c(cc1F)c(N1CCCc3c(C#CC4CC4)cccc31)nc1nncn12
InChIInChI=1S/C23H19FN6/c24-18-11-17-21(12-19(18)25)30-13-26-28-23(30)27-22(17)29-10-2-4-16-15(3-1-5-20(16)29)9-8-14-6-7-14/h1,3,5,11-14H,2,4,6-7,10,25H2
InChIKeyNHNPDBBVSGXZKJ-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.84
Rot. Bonds1

About 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156536320) has the molecular formula C23H19FN6 and a molecular weight of 398.45 g/mol. Its IUPAC name is 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156536320
Molecular FormulaC23H19FN6
Molecular Weight398.45 g/mol
Exact Mass398.17
IUPAC Name5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1cc2c(cc1F)c(N1CCCc3c(C#CC4CC4)cccc31)nc1nncn12
InChIInChI=1S/C23H19FN6/c24-18-11-17-21(12-19(18)25)30-13-26-28-23(30)27-22(17)29-10-2-4-16-15(3-1-5-20(16)29)9-8-14-6-7-14/h1,3,5,11-14H,2,4,6-7,10,25H2
InChIKeyNHNPDBBVSGXZKJ-UHFFFAOYSA-N
XLogP3.84
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156536320) is 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.
What is the SMILES notation for 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is Nc1cc2c(cc1F)c(N1CCCc3c(C#CC4CC4)cccc31)nc1nncn12.
What is the InChIKey of 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is NHNPDBBVSGXZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6/c24-18-11-17-21(12-19(18)25)30-13-26-28-23(30)27-22(17)29-10-2-4-16-15(3-1-5-20(16)29)9-8-14-6-7-14/h1,3,5,11-14H,2,4,6-7,10,25H2.
What are the key properties of 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 398.45 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156536320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).