1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one

C20H16ClFN4O — CID 166538763

IUPAC1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C20H16ClFN4O/c1-2-18(27)26-9-13(10-26)12-6-7-16-14(8-12)20(24-11-23-16)25-17-5-3-4-15(21)19(17)22/h2-8,11,13H,1,9-10H2,(H,23,24,25)
InChIKeyCUSCXFKCMKJPEJ-UHFFFAOYSA-N
MW382.83 g/mol
LogP4.28
Rot. Bonds4

About 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166538763) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID166538763
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C20H16ClFN4O/c1-2-18(27)26-9-13(10-26)12-6-7-16-14(8-12)20(24-11-23-16)25-17-5-3-4-15(21)19(17)22/h2-8,11,13H,1,9-10H2,(H,23,24,25)
InChIKeyCUSCXFKCMKJPEJ-UHFFFAOYSA-N
XLogP4.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one (CID 166538763) is 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.
What is the InChIKey of 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is CUSCXFKCMKJPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-2-18(27)26-9-13(10-26)12-6-7-16-14(8-12)20(24-11-23-16)25-17-5-3-4-15(21)19(17)22/h2-8,11,13H,1,9-10H2,(H,23,24,25).
What are the key properties of 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 382.83 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166538763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).