5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline

C24H22FN5 — CID 156536770

IUPAC5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC(C)(C)C#Cc1cccc2c1CCCN2c1nc2nncn2c2c(F)cccc12
InChIInChI=1S/C24H22FN5/c1-24(2,3)13-12-16-7-4-11-20-17(16)9-6-14-29(20)22-18-8-5-10-19(25)21(18)30-15-26-28-23(30)27-22/h4-5,7-8,10-11,15H,6,9,14H2,1-3H3
InChIKeySWTXNORQMGIGGO-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.90
Rot. Bonds1

About 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline

5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536770) has the molecular formula C24H22FN5 and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536770
Molecular FormulaC24H22FN5
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC(C)(C)C#Cc1cccc2c1CCCN2c1nc2nncn2c2c(F)cccc12
InChIInChI=1S/C24H22FN5/c1-24(2,3)13-12-16-7-4-11-20-17(16)9-6-14-29(20)22-18-8-5-10-19(25)21(18)30-15-26-28-23(30)27-22/h4-5,7-8,10-11,15H,6,9,14H2,1-3H3
InChIKeySWTXNORQMGIGGO-UHFFFAOYSA-N
XLogP4.90
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.90
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 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536770) is 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is CC(C)(C)C#Cc1cccc2c1CCCN2c1nc2nncn2c2c(F)cccc12.
What is the InChIKey of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is SWTXNORQMGIGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5/c1-24(2,3)13-12-16-7-4-11-20-17(16)9-6-14-29(20)22-18-8-5-10-19(25)21(18)30-15-26-28-23(30)27-22/h4-5,7-8,10-11,15H,6,9,14H2,1-3H3.
What are the key properties of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 399.47 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-9-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).