9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one

C18H12FN3O2 — CID 58574497

IUPAC9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
SMILESO=c1c2ccc(C#Cc3ccc(F)cn3)cc2nc2n1CCOC2
InChIInChI=1S/C18H12FN3O2/c19-13-3-5-14(20-10-13)4-1-12-2-6-15-16(9-12)21-17-11-24-8-7-22(17)18(15)23/h2-3,5-6,9-10H,7-8,11H2
InChIKeyHUDZVVWYBVVUEK-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.86
Rot. Bonds

About 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one

9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one (PubChem CID 58574497) has the molecular formula C18H12FN3O2 and a molecular weight of 321.31 g/mol. Its IUPAC name is 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one.

Molecular Properties

Compound Name9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
PubChem CID58574497
Molecular FormulaC18H12FN3O2
Molecular Weight321.31 g/mol
Exact Mass321.09
IUPAC Name9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
SMILESO=c1c2ccc(C#Cc3ccc(F)cn3)cc2nc2n1CCOC2
InChIInChI=1S/C18H12FN3O2/c19-13-3-5-14(20-10-13)4-1-12-2-6-15-16(9-12)21-17-11-24-8-7-22(17)18(15)23/h2-3,5-6,9-10H,7-8,11H2
InChIKeyHUDZVVWYBVVUEK-UHFFFAOYSA-N
XLogP1.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one?
The IUPAC name of 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one (CID 58574497) is 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one.
What is the SMILES notation for 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one?
The canonical SMILES for 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one is O=c1c2ccc(C#Cc3ccc(F)cn3)cc2nc2n1CCOC2.
What is the InChIKey of 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one?
The InChIKey is HUDZVVWYBVVUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2/c19-13-3-5-14(20-10-13)4-1-12-2-6-15-16(9-12)21-17-11-24-8-7-22(17)18(15)23/h2-3,5-6,9-10H,7-8,11H2.
What are the key properties of 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one?
9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one has a molecular weight of 321.31 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one is sourced from PubChem (CID 58574497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).