10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine

C19H18FN7O2 — CID 51037733

IUPAC10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine
SMILESNCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12
InChIInChI=1S/C19H18FN7O2/c20-11-7-12(23-4-3-21)17-13(8-11)24-16(27-18(17)25-19(22)26-27)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,23H,3-4,6,9,21H2,(H2,22,26)
InChIKeyKEHUOLOXSSVFGM-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.69
Rot. Bonds5

About 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine

10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine (PubChem CID 51037733) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine.

Molecular Properties

Compound Name10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine
PubChem CID51037733
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine
SMILESNCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12
InChIInChI=1S/C19H18FN7O2/c20-11-7-12(23-4-3-21)17-13(8-11)24-16(27-18(17)25-19(22)26-27)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,23H,3-4,6,9,21H2,(H2,22,26)
InChIKeyKEHUOLOXSSVFGM-UHFFFAOYSA-N
XLogP1.69
TPSA125.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine?
The IUPAC name of 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine (CID 51037733) is 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine.
What is the SMILES notation for 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine?
The canonical SMILES for 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine is NCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12.
What is the InChIKey of 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine?
The InChIKey is KEHUOLOXSSVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2/c20-11-7-12(23-4-3-21)17-13(8-11)24-16(27-18(17)25-19(22)26-27)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,23H,3-4,6,9,21H2,(H2,22,26).
What are the key properties of 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine?
10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine has a molecular weight of 395.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine is sourced from PubChem (CID 51037733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).