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

C19H13FN2O2 — CID 53250280

IUPAC9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCOC2
InChIInChI=1S/C19H13FN2O2/c20-15-3-1-2-13(10-15)4-5-14-6-7-16-17(11-14)21-18-12-24-9-8-22(18)19(16)23/h1-3,6-7,10-11H,8-9,12H2
InChIKeyNEWWJUVRGMPOJX-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.47
Rot. Bonds

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

9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one (PubChem CID 53250280) has the molecular formula C19H13FN2O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one.

Molecular Properties

Compound Name9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
PubChem CID53250280
Molecular FormulaC19H13FN2O2
Molecular Weight320.32 g/mol
Exact Mass320.10
IUPAC Name9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCOC2
InChIInChI=1S/C19H13FN2O2/c20-15-3-1-2-13(10-15)4-5-14-6-7-16-17(11-14)21-18-12-24-9-8-22(18)19(16)23/h1-3,6-7,10-11H,8-9,12H2
InChIKeyNEWWJUVRGMPOJX-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one?
The IUPAC name of 9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one (CID 53250280) is 9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one.
What is the SMILES notation for 9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one?
The canonical SMILES for 9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one is O=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCOC2.
What is the InChIKey of 9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one?
The InChIKey is NEWWJUVRGMPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2/c20-15-3-1-2-13(10-15)4-5-14-6-7-16-17(11-14)21-18-12-24-9-8-22(18)19(16)23/h1-3,6-7,10-11H,8-9,12H2.
What are the key properties of 9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one?
9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one has a molecular weight of 320.32 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one is sourced from PubChem (CID 53250280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).