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

C24H20ClN5O4 — CID 155242965

IUPAC1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C24H20ClN5O4/c1-3-23(31)30-10-15(11-30)34-21-7-17-19(8-20(21)32-2)27-12-28-24(17)29-14-4-5-18(25)16(6-14)22-9-26-13-33-22/h3-9,12-13,15H,1,10-11H2,2H3,(H,27,28,29)
InChIKeyACQGRWSJSVUXTG-UHFFFAOYSA-N
MW477.91 g/mol
LogP4.47
Rot. Bonds7

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

1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 155242965) has the molecular formula C24H20ClN5O4 and a molecular weight of 477.91 g/mol. Its IUPAC name is 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID155242965
Molecular FormulaC24H20ClN5O4
Molecular Weight477.91 g/mol
Exact Mass477.12
IUPAC Name1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C24H20ClN5O4/c1-3-23(31)30-10-15(11-30)34-21-7-17-19(8-20(21)32-2)27-12-28-24(17)29-14-4-5-18(25)16(6-14)22-9-26-13-33-22/h3-9,12-13,15H,1,10-11H2,2H3,(H,27,28,29)
InChIKeyACQGRWSJSVUXTG-UHFFFAOYSA-N
XLogP4.47
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 54.47
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-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 155242965) is 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is ACQGRWSJSVUXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4/c1-3-23(31)30-10-15(11-30)34-21-7-17-19(8-20(21)32-2)27-12-28-24(17)29-14-4-5-18(25)16(6-14)22-9-26-13-33-22/h3-9,12-13,15H,1,10-11H2,2H3,(H,27,28,29).
What are the key properties of 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 477.91 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155242965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).