2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol

C20H20FN7O2 — CID 86652016

IUPAC2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol
SMILESC/C(=N/OC(C)(C)CO)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1
InChIInChI=1S/C20H20FN7O2/c1-12(26-30-20(2,3)11-29)17-9-23-18-19(24-17)28(27-25-18)10-14-7-13-5-4-6-22-16(13)8-15(14)21/h4-9,29H,10-11H2,1-3H3/b26-12-
InChIKeyVUDHEWMVNHDLHF-ZRGSRPPYSA-N
MW409.43 g/mol
LogP2.47
Rot. Bonds6

About 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol

2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol (PubChem CID 86652016) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol
PubChem CID86652016
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol
SMILESC/C(=N/OC(C)(C)CO)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1
InChIInChI=1S/C20H20FN7O2/c1-12(26-30-20(2,3)11-29)17-9-23-18-19(24-17)28(27-25-18)10-14-7-13-5-4-6-22-16(13)8-15(14)21/h4-9,29H,10-11H2,1-3H3/b26-12-
InChIKeyVUDHEWMVNHDLHF-ZRGSRPPYSA-N
XLogP2.47
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]imidazolidin-2-one
CID 122196921
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-4-carboxamide
CID 50915994
N-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-4-carboxamide
CID 131730740
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]pyridine-3-carboxamide
CID 71699929
(NE)-N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]ethylidene]hydroxylamine;hydrochloride
CID 136623818
1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylidenehydrazine
CID 78153634
(Z)-N-[(4-methoxyphenyl)methoxy]-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 86652025
methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate
CID 76720043
(Z)-N-(oxetan-3-yloxy)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 86652054
(E)-N-(oxetan-3-yloxy)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 58190528
(E)-N-piperidin-4-yloxy-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 58190517
methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide
CID 172922384

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol?
The IUPAC name of 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol (CID 86652016) is 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol?
The canonical SMILES for 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol is C/C(=N/OC(C)(C)CO)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1.
What is the InChIKey of 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol?
The InChIKey is VUDHEWMVNHDLHF-ZRGSRPPYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-12(26-30-20(2,3)11-29)17-9-23-18-19(24-17)28(27-25-18)10-14-7-13-5-4-6-22-16(13)8-15(14)21/h4-9,29H,10-11H2,1-3H3/b26-12-.
What are the key properties of 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol?
2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol has a molecular weight of 409.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxy-2-methylpropan-1-ol is sourced from PubChem (CID 86652016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).