7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one

C16H20FN3O3 — CID 171479817

IUPAC7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
SMILESCCOc1cc(F)c2c(=O)[nH]c(NCC3CCOCC3)nc2c1
InChIInChI=1S/C16H20FN3O3/c1-2-23-11-7-12(17)14-13(8-11)19-16(20-15(14)21)18-9-10-3-5-22-6-4-10/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20,21)
InChIKeyJYMSTYKPFXPBGF-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.30
Rot. Bonds5

About 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one

7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one (PubChem CID 171479817) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
PubChem CID171479817
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
SMILESCCOc1cc(F)c2c(=O)[nH]c(NCC3CCOCC3)nc2c1
InChIInChI=1S/C16H20FN3O3/c1-2-23-11-7-12(17)14-13(8-11)19-16(20-15(14)21)18-9-10-3-5-22-6-4-10/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20,21)
InChIKeyJYMSTYKPFXPBGF-UHFFFAOYSA-N
XLogP2.30
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one?
The IUPAC name of 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one (CID 171479817) is 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one?
The canonical SMILES for 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one is CCOc1cc(F)c2c(=O)[nH]c(NCC3CCOCC3)nc2c1.
What is the InChIKey of 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one?
The InChIKey is JYMSTYKPFXPBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-2-23-11-7-12(17)14-13(8-11)19-16(20-15(14)21)18-9-10-3-5-22-6-4-10/h7-8,10H,2-6,9H2,1H3,(H2,18,19,20,21).
What are the key properties of 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one?
7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one has a molecular weight of 321.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 171479817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).