8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one

C20H16N4O3 — CID 122188304

IUPAC8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCOC)c4cc23)c1
InChIInChI=1S/C20H16N4O3/c1-3-13-5-4-6-14(9-13)23-19-15-10-17-18(11-16(15)21-12-22-19)27-20(25)24(17)7-8-26-2/h1,4-6,9-12H,7-8H2,2H3,(H,21,22,23)
InChIKeyZAZDEVMBVNUXHY-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.91
Rot. Bonds5

About 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one

8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one (PubChem CID 122188304) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one.

Molecular Properties

Compound Name8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
PubChem CID122188304
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCOC)c4cc23)c1
InChIInChI=1S/C20H16N4O3/c1-3-13-5-4-6-14(9-13)23-19-15-10-17-18(11-16(15)21-12-22-19)27-20(25)24(17)7-8-26-2/h1,4-6,9-12H,7-8H2,2H3,(H,21,22,23)
InChIKeyZAZDEVMBVNUXHY-UHFFFAOYSA-N
XLogP2.91
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?
The IUPAC name of 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one (CID 122188304) is 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one.
What is the SMILES notation for 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?
The canonical SMILES for 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one is C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCOC)c4cc23)c1.
What is the InChIKey of 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?
The InChIKey is ZAZDEVMBVNUXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-3-13-5-4-6-14(9-13)23-19-15-10-17-18(11-16(15)21-12-22-19)27-20(25)24(17)7-8-26-2/h1,4-6,9-12H,7-8H2,2H3,(H,21,22,23).
What are the key properties of 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?
8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one has a molecular weight of 360.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethynylanilino)-1-(2-methoxyethyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one is sourced from PubChem (CID 122188304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).