6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C24H20FN5 — CID 156537235

IUPAC6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cccc(F)c23)CC1
InChIInChI=1S/C24H20FN5/c1-24(12-13-24)11-10-16-5-2-8-19-17(16)6-4-14-29(19)22-21-18(25)7-3-9-20(21)30-15-26-28-23(30)27-22/h2-3,5,7-9,15H,4,6,12-14H2,1H3
InChIKeyBRSHSDGKJOPIQO-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.65
Rot. Bonds1

About 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156537235) has the molecular formula C24H20FN5 and a molecular weight of 397.46 g/mol. Its IUPAC name is 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156537235
Molecular FormulaC24H20FN5
Molecular Weight397.46 g/mol
Exact Mass397.17
IUPAC Name6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cccc(F)c23)CC1
InChIInChI=1S/C24H20FN5/c1-24(12-13-24)11-10-16-5-2-8-19-17(16)6-4-14-29(19)22-21-18(25)7-3-9-20(21)30-15-26-28-23(30)27-22/h2-3,5,7-9,15H,4,6,12-14H2,1H3
InChIKeyBRSHSDGKJOPIQO-UHFFFAOYSA-N
XLogP4.65
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 156537235) is 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is CC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cccc(F)c23)CC1.
What is the InChIKey of 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is BRSHSDGKJOPIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5/c1-24(12-13-24)11-10-16-5-2-8-19-17(16)6-4-14-29(19)22-21-18(25)7-3-9-20(21)30-15-26-28-23(30)27-22/h2-3,5,7-9,15H,4,6,12-14H2,1H3.
What are the key properties of 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 397.46 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156537235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).