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

C18H22FN3O3 — CID 171479838

IUPAC7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCC2CCOCC2)nc2cc(OCC3CC3)cc(F)c12
InChIInChI=1S/C18H22FN3O3/c19-14-7-13(25-10-12-1-2-12)8-15-16(14)17(23)22-18(21-15)20-9-11-3-5-24-6-4-11/h7-8,11-12H,1-6,9-10H2,(H2,20,21,22,23)
InChIKeyAPJYWIPVBAOSET-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.69
Rot. Bonds6

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

7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one (PubChem CID 171479838) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
PubChem CID171479838
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCC2CCOCC2)nc2cc(OCC3CC3)cc(F)c12
InChIInChI=1S/C18H22FN3O3/c19-14-7-13(25-10-12-1-2-12)8-15-16(14)17(23)22-18(21-15)20-9-11-3-5-24-6-4-11/h7-8,11-12H,1-6,9-10H2,(H2,20,21,22,23)
InChIKeyAPJYWIPVBAOSET-UHFFFAOYSA-N
XLogP2.69
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.69
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-(oxan-4-ylmethylamino)-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one (CID 171479838) is 7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one is O=c1[nH]c(NCC2CCOCC2)nc2cc(OCC3CC3)cc(F)c12.
What is the InChIKey of 7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one?
The InChIKey is APJYWIPVBAOSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c19-14-7-13(25-10-12-1-2-12)8-15-16(14)17(23)22-18(21-15)20-9-11-3-5-24-6-4-11/h7-8,11-12H,1-6,9-10H2,(H2,20,21,22,23).
What are the key properties of 7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one?
7-(cyclopropylmethoxy)-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one has a molecular weight of 347.39 g/mol, XLogP of 2.69, 6 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-(oxan-4-ylmethylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 171479838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).