9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one

C42H29BrF2N14O4S2 — CID 158338887

IUPAC9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCn1cc(-c2cc(F)c3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1.O=C1COc2c(cnc3ccc(Br)cc23)N1
InChIInChI=1S/C21H14FN7O2S.C11H7BrN2O2.C10H8FN5S/c1-28-8-12(6-24-28)11-4-15(22)20-26-27-21(29(20)9-11)32-13-2-3-16-14(5-13)19-17(7-23-16)25-18(30)10-31-19;12-6-1-2-8-7(3-6)11-9(4-13-8)14-10(15)5-16-11;1-15-4-7(3-12-15)6-2-8(11)9-13-14-10(17)16(9)5-6/h2-9H,10H2,1H3,(H,25,30);1-4H,5H2,(H,14,15);2-5H,1H3,(H,14,17)
InChIKeyGQXNLDBTJJBMEL-UHFFFAOYSA-N
MW975.82 g/mol
LogP7.56
Rot. Bonds4

About 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one

9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one (PubChem CID 158338887) has the molecular formula C42H29BrF2N14O4S2 and a molecular weight of 975.82 g/mol. Its IUPAC name is 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one.

Molecular Properties

Compound Name9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
PubChem CID158338887
Molecular FormulaC42H29BrF2N14O4S2
Molecular Weight975.82 g/mol
Exact Mass974.11
IUPAC Name9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCn1cc(-c2cc(F)c3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1.O=C1COc2c(cnc3ccc(Br)cc23)N1
InChIInChI=1S/C21H14FN7O2S.C11H7BrN2O2.C10H8FN5S/c1-28-8-12(6-24-28)11-4-15(22)20-26-27-21(29(20)9-11)32-13-2-3-16-14(5-13)19-17(7-23-16)25-18(30)10-31-19;12-6-1-2-8-7(3-6)11-9(4-13-8)14-10(15)5-16-11;1-15-4-7(3-12-15)6-2-8(11)9-13-14-10(17)16(9)5-6/h2-9H,10H2,1H3,(H,25,30);1-4H,5H2,(H,14,15);2-5H,1H3,(H,14,17)
InChIKeyGQXNLDBTJJBMEL-UHFFFAOYSA-N
XLogP7.56
TPSA201.36 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.82
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
The IUPAC name of 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one (CID 158338887) is 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one.
What is the SMILES notation for 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
The canonical SMILES for 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one is Cn1cc(-c2cc(F)c3n[nH]c(=S)n3c2)cn1.Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1.O=C1COc2c(cnc3ccc(Br)cc23)N1.
What is the InChIKey of 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
The InChIKey is GQXNLDBTJJBMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN7O2S.C11H7BrN2O2.C10H8FN5S/c1-28-8-12(6-24-28)11-4-15(22)20-26-27-21(29(20)9-11)32-13-2-3-16-14(5-13)19-17(7-23-16)25-18(30)10-31-19;12-6-1-2-8-7(3-6)11-9(4-13-8)14-10(15)5-16-11;1-15-4-7(3-12-15)6-2-8(11)9-13-14-10(17)16(9)5-6/h2-9H,10H2,1H3,(H,25,30);1-4H,5H2,(H,14,15);2-5H,1H3,(H,14,17).
What are the key properties of 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one has a molecular weight of 975.82 g/mol, XLogP of 7.56, 4 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4H-[1,4]oxazino[3,2-c]quinolin-3-one;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one is sourced from PubChem (CID 158338887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).