7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

C25H20F5N5 — CID 156536708

IUPAC7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cc(F)cc43)c3cc(F)ccc3n12
InChIInChI=1S/C25H20F5N5/c1-14-32-33-23-31-22(19-12-16(26)6-7-20(19)35(14)23)34-10-4-5-18-15(11-17(27)13-21(18)34)8-9-24(2,3)25(28,29)30/h6-7,11-13H,4-5,10H2,1-3H3
InChIKeyBDMLJNYQXMGWGW-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.89
Rot. Bonds1

About 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536708) has the molecular formula C25H20F5N5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536708
Molecular FormulaC25H20F5N5
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cc(F)cc43)c3cc(F)ccc3n12
InChIInChI=1S/C25H20F5N5/c1-14-32-33-23-31-22(19-12-16(26)6-7-20(19)35(14)23)34-10-4-5-18-15(11-17(27)13-21(18)34)8-9-24(2,3)25(28,29)30/h6-7,11-13H,4-5,10H2,1-3H3
InChIKeyBDMLJNYQXMGWGW-UHFFFAOYSA-N
XLogP5.89
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536708) is 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cc(F)cc43)c3cc(F)ccc3n12.
What is the InChIKey of 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is BDMLJNYQXMGWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N5/c1-14-32-33-23-31-22(19-12-16(26)6-7-20(19)35(14)23)34-10-4-5-18-15(11-17(27)13-21(18)34)8-9-24(2,3)25(28,29)30/h6-7,11-13H,4-5,10H2,1-3H3.
What are the key properties of 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 485.46 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[7-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).