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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Related Compounds

CID 138697188
CID 138697188
7-Methoxy-2-[2-(4-methoxyphenyl)ethylamino]-3-methylquinazolin-4-one
CID 134138908
7-Fluoro-2-[2-(4-methoxyphenyl)ethylamino]-3-methylquinazolin-4-one
CID 134144905
7-Methoxy-3,4-dihydroquinazolin-4-one
CID 135465958
7-(cyclopropylmethoxy)-2-(2,7-diazaspiro[3.5]nonan-2-yl)-5-fluoro-3H-quinazolin-4-one;hydrochloride
CID 171479809
7-ethoxy-5-fluoro-2-(oxan-4-ylmethylamino)-3H-quinazolin-4-one
CID 171479817
7-(cyclopropylmethoxy)-5-fluoro-2-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3H-quinazolin-4-one
CID 171479820
2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
CID 171479821
7-(cyclopropylmethoxy)-5-fluoro-2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-3H-quinazolin-4-one
CID 176912118
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-7-(cyclopropylmethoxy)-5-fluoro-3H-quinazolin-4-one
CID 176912130
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[2-(cyclopropanecarbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-5-fluoro-3H-quinazolin-4-one
CID 176912134
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one
CID 176912140

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).