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

C24H23N5O3 — CID 70692907

IUPAC8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
InChIInChI=1S/C24H23N5O3/c1-2-17-5-3-6-18(13-17)27-23-19-14-21-22(15-20(19)25-16-26-23)32-24(30)29(21)8-4-7-28-9-11-31-12-10-28/h1,3,5-6,13-16H,4,7-12H2,(H,25,26,27)
InChIKeyXBUNTIFKJLRDJJ-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.98
Rot. Bonds6

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

8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one (PubChem CID 70692907) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one.

Molecular Properties

Compound Name8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
PubChem CID70692907
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
InChIInChI=1S/C24H23N5O3/c1-2-17-5-3-6-18(13-17)27-23-19-14-21-22(15-20(19)25-16-26-23)32-24(30)29(21)8-4-7-28-9-11-31-12-10-28/h1,3,5-6,13-16H,4,7-12H2,(H,25,26,27)
InChIKeyXBUNTIFKJLRDJJ-UHFFFAOYSA-N
XLogP2.98
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?
The IUPAC name of 8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one (CID 70692907) is 8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one.
What is the SMILES notation for 8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?
The canonical SMILES for 8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one is C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1.
What is the InChIKey of 8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?
The InChIKey is XBUNTIFKJLRDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-2-17-5-3-6-18(13-17)27-23-19-14-21-22(15-20(19)25-16-26-23)32-24(30)29(21)8-4-7-28-9-11-31-12-10-28/h1,3,5-6,13-16H,4,7-12H2,(H,25,26,27).
What are the key properties of 8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?
8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one has a molecular weight of 429.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethynylanilino)-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one is sourced from PubChem (CID 70692907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).