1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C24H21N5O4 — CID 155243063

IUPAC1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C24H21N5O4/c1-3-23(30)29-11-17(12-29)33-21-8-18-19(9-20(21)31-2)26-13-27-24(18)28-16-6-4-5-15(7-16)22-10-25-14-32-22/h3-10,13-14,17H,1,11-12H2,2H3,(H,26,27,28)
InChIKeyXRVUFTHCXNHWDQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.81
Rot. Bonds7

About 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 155243063) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID155243063
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C24H21N5O4/c1-3-23(30)29-11-17(12-29)33-21-8-18-19(9-20(21)31-2)26-13-27-24(18)28-16-6-4-5-15(7-16)22-10-25-14-32-22/h3-10,13-14,17H,1,11-12H2,2H3,(H,26,27,28)
InChIKeyXRVUFTHCXNHWDQ-UHFFFAOYSA-N
XLogP3.81
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 155243063) is 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is XRVUFTHCXNHWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-3-23(30)29-11-17(12-29)33-21-8-18-19(9-20(21)31-2)26-13-27-24(18)28-16-6-4-5-15(7-16)22-10-25-14-32-22/h3-10,13-14,17H,1,11-12H2,2H3,(H,26,27,28).
What are the key properties of 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 443.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155243063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).