2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol

C19H18FN6O3+ — CID 75277383

IUPAC2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol
SMILESNc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1
InChIInChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,27H,3-4,6,9H2,(H3,21,22,24,25)/p+1
InChIKeySIYPDLWPHQKVFU-UHFFFAOYSA-O
MW397.39 g/mol
LogP1.14
Rot. Bonds5

About 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol

2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol (PubChem CID 75277383) has the molecular formula C19H18FN6O3+ and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol
PubChem CID75277383
Molecular FormulaC19H18FN6O3+
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol
SMILESNc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1
InChIInChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,27H,3-4,6,9H2,(H3,21,22,24,25)/p+1
InChIKeySIYPDLWPHQKVFU-UHFFFAOYSA-O
XLogP1.14
TPSA122.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol (CID 75277383) is 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol is Nc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1.
What is the InChIKey of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol?
The InChIKey is SIYPDLWPHQKVFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,27H,3-4,6,9H2,(H3,21,22,24,25)/p+1.
What are the key properties of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol?
2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol has a molecular weight of 397.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol is sourced from PubChem (CID 75277383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).