7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one

C18H20FN3O3 — CID 176912118

IUPAC7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CC3(CC(O)C3)C2)nc2cc(OCC3CC3)cc(F)c12
InChIInChI=1S/C18H20FN3O3/c19-13-3-12(25-7-10-1-2-10)4-14-15(13)16(24)21-17(20-14)22-8-18(9-22)5-11(23)6-18/h3-4,10-11,23H,1-2,5-9H2,(H,20,21,24)
InChIKeyKXUVUQBDBQPDLH-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.81
Rot. Bonds4

About 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one

7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one (PubChem CID 176912118) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one
PubChem CID176912118
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CC3(CC(O)C3)C2)nc2cc(OCC3CC3)cc(F)c12
InChIInChI=1S/C18H20FN3O3/c19-13-3-12(25-7-10-1-2-10)4-14-15(13)16(24)21-17(20-14)22-8-18(9-22)5-11(23)6-18/h3-4,10-11,23H,1-2,5-9H2,(H,20,21,24)
InChIKeyKXUVUQBDBQPDLH-UHFFFAOYSA-N
XLogP1.81
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one (CID 176912118) is 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one is O=c1[nH]c(N2CC3(CC(O)C3)C2)nc2cc(OCC3CC3)cc(F)c12.
What is the InChIKey of 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one?
The InChIKey is KXUVUQBDBQPDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-13-3-12(25-7-10-1-2-10)4-14-15(13)16(24)21-17(20-14)22-8-18(9-22)5-11(23)6-18/h3-4,10-11,23H,1-2,5-9H2,(H,20,21,24).
What are the key properties of 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one?
7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one has a molecular weight of 345.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 176912118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).