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

C24H18F2N6 — CID 156537657

IUPAC7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1cc2c(cc1F)c(N1CCCc3c(-c4ccc(F)cc4)cccc31)nc1nncn12
InChIInChI=1S/C24H18F2N6/c25-15-8-6-14(7-9-15)16-3-1-5-21-17(16)4-2-10-31(21)23-18-11-19(26)20(27)12-22(18)32-13-28-30-24(32)29-23/h1,3,5-9,11-13H,2,4,10,27H2
InChIKeyUDUXKJXPCWBBBK-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.89
Rot. Bonds2

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

7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156537657) has the molecular formula C24H18F2N6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156537657
Molecular FormulaC24H18F2N6
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1cc2c(cc1F)c(N1CCCc3c(-c4ccc(F)cc4)cccc31)nc1nncn12
InChIInChI=1S/C24H18F2N6/c25-15-8-6-14(7-9-15)16-3-1-5-21-17(16)4-2-10-31(21)23-18-11-19(26)20(27)12-22(18)32-13-28-30-24(32)29-23/h1,3,5-9,11-13H,2,4,10,27H2
InChIKeyUDUXKJXPCWBBBK-UHFFFAOYSA-N
XLogP4.89
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156537657) is 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.
What is the SMILES notation for 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is Nc1cc2c(cc1F)c(N1CCCc3c(-c4ccc(F)cc4)cccc31)nc1nncn12.
What is the InChIKey of 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is UDUXKJXPCWBBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6/c25-15-8-6-14(7-9-15)16-3-1-5-21-17(16)4-2-10-31(21)23-18-11-19(26)20(27)12-22(18)32-13-28-30-24(32)29-23/h1,3,5-9,11-13H,2,4,10,27H2.
What are the key properties of 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 428.45 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[5-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156537657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).