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

C24H23FN6 — CID 156536707

IUPAC5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESCC(C)(C)C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C24H23FN6/c1-24(2,3)10-9-15-6-4-8-20-16(15)7-5-11-30(20)22-17-12-18(25)19(26)13-21(17)31-14-27-29-23(31)28-22/h4,6,8,12-14H,5,7,11,26H2,1-3H3
InChIKeyKVEOWTYVFGZCLR-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.48
Rot. Bonds1

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

5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156536707) has the molecular formula C24H23FN6 and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156536707
Molecular FormulaC24H23FN6
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESCC(C)(C)C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C24H23FN6/c1-24(2,3)10-9-15-6-4-8-20-16(15)7-5-11-30(20)22-17-12-18(25)19(26)13-21(17)31-14-27-29-23(31)28-22/h4,6,8,12-14H,5,7,11,26H2,1-3H3
InChIKeyKVEOWTYVFGZCLR-UHFFFAOYSA-N
XLogP4.48
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.48
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-(3,3-dimethylbut-1-ynyl)-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-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156536707) is 5-[5-(3,3-dimethylbut-1-ynyl)-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-(3,3-dimethylbut-1-ynyl)-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-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is CC(C)(C)C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(N)c(F)cc12.
What is the InChIKey of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is KVEOWTYVFGZCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6/c1-24(2,3)10-9-15-6-4-8-20-16(15)7-5-11-30(20)22-17-12-18(25)19(26)13-21(17)31-14-27-29-23(31)28-22/h4,6,8,12-14H,5,7,11,26H2,1-3H3.
What are the key properties of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 414.49 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156536707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).