7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one

C23H16N6O2 — CID 175976360

IUPAC7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc2N1
InChIInChI=1S/C23H16N6O2/c30-23-13-31-20-12-16(4-6-19(20)25-23)18-7-8-21-26-27-22(29(21)28-18)11-14-3-5-17-15(10-14)2-1-9-24-17/h1-10,12H,11,13H2,(H,25,30)
InChIKeyQDZZKLFMPSOGBT-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.26
Rot. Bonds3

About 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one

7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 175976360) has the molecular formula C23H16N6O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one
PubChem CID175976360
Molecular FormulaC23H16N6O2
Molecular Weight408.42 g/mol
Exact Mass408.13
IUPAC Name7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc2N1
InChIInChI=1S/C23H16N6O2/c30-23-13-31-20-12-16(4-6-19(20)25-23)18-7-8-21-26-27-22(29(21)28-18)11-14-3-5-17-15(10-14)2-1-9-24-17/h1-10,12H,11,13H2,(H,25,30)
InChIKeyQDZZKLFMPSOGBT-UHFFFAOYSA-N
XLogP3.26
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
N-(1-butyl-6-methoxypyrazolo[3,4-b]quinolin-3-yl)-2-methoxyacetamide
CID 1624464
6-(3-Methoxyphenyl)-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11441346
4-(6-(4-(2-(4-Methylpiperazin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223241
4-(6-(4-(2-(Piperidin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44577770
N-propan-2-yl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159158
N-propan-2-yl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159325
2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 137376541
4-Ethyl-6-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-8-(morpholin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 168291388
8-[(4-Fluoropiperidin-4-yl)methoxy]-2-(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 46174506
2,2-Dimethyl-3-[2-(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypropan-1-amine
CID 46174558
8-[(4-Methoxypiperidin-4-yl)methoxy]-2-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 46174618

Frequently Asked Questions

What is the IUPAC name of 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one (CID 175976360) is 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc2N1.
What is the InChIKey of 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QDZZKLFMPSOGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O2/c30-23-13-31-20-12-16(4-6-19(20)25-23)18-7-8-21-26-27-22(29(21)28-18)11-14-3-5-17-15(10-14)2-1-9-24-17/h1-10,12H,11,13H2,(H,25,30).
What are the key properties of 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one?
7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 408.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 175976360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).