1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C21H18ClFN4O3 — CID 25127069

IUPAC1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C21H18ClFN4O3/c1-3-19(28)27-9-12(10-27)30-18-7-13-16(8-17(18)29-2)24-11-25-21(13)26-15-6-4-5-14(22)20(15)23/h3-8,11-12H,1,9-10H2,2H3,(H,24,25,26)
InChIKeyIIFQNOCMFDBNKE-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.95
Rot. Bonds6

About 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 25127069) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID25127069
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC Name1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C21H18ClFN4O3/c1-3-19(28)27-9-12(10-27)30-18-7-13-16(8-17(18)29-2)24-11-25-21(13)26-15-6-4-5-14(22)20(15)23/h3-8,11-12H,1,9-10H2,2H3,(H,24,25,26)
InChIKeyIIFQNOCMFDBNKE-UHFFFAOYSA-N
XLogP3.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 25127069) is 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is IIFQNOCMFDBNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c1-3-19(28)27-9-12(10-27)30-18-7-13-16(8-17(18)29-2)24-11-25-21(13)26-15-6-4-5-14(22)20(15)23/h3-8,11-12H,1,9-10H2,2H3,(H,24,25,26).
What are the key properties of 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 428.85 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25127069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).