7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one

C27H28FN3O4 — CID 123173973

IUPAC7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
SMILESO=C(CC1CC1)c1ccc2c(=O)n(C(CC3CCOCC3)C(=O)Cc3ccc(F)cn3)cnc2c1
InChIInChI=1S/C27H28FN3O4/c28-20-4-5-21(29-15-20)14-26(33)24(11-18-7-9-35-10-8-18)31-16-30-23-13-19(3-6-22(23)27(31)34)25(32)12-17-1-2-17/h3-6,13,15-18,24H,1-2,7-12,14H2
InChIKeyPTATYXFRZAQPKV-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.08
Rot. Bonds9

About 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one

7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one (PubChem CID 123173973) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
PubChem CID123173973
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
SMILESO=C(CC1CC1)c1ccc2c(=O)n(C(CC3CCOCC3)C(=O)Cc3ccc(F)cn3)cnc2c1
InChIInChI=1S/C27H28FN3O4/c28-20-4-5-21(29-15-20)14-26(33)24(11-18-7-9-35-10-8-18)31-16-30-23-13-19(3-6-22(23)27(31)34)25(32)12-17-1-2-17/h3-6,13,15-18,24H,1-2,7-12,14H2
InChIKeyPTATYXFRZAQPKV-UHFFFAOYSA-N
XLogP4.08
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one?
The IUPAC name of 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one (CID 123173973) is 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one.
What is the SMILES notation for 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one?
The canonical SMILES for 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one is O=C(CC1CC1)c1ccc2c(=O)n(C(CC3CCOCC3)C(=O)Cc3ccc(F)cn3)cnc2c1.
What is the InChIKey of 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one?
The InChIKey is PTATYXFRZAQPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-20-4-5-21(29-15-20)14-26(33)24(11-18-7-9-35-10-8-18)31-16-30-23-13-19(3-6-22(23)27(31)34)25(32)12-17-1-2-17/h3-6,13,15-18,24H,1-2,7-12,14H2.
What are the key properties of 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one?
7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one has a molecular weight of 477.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one is sourced from PubChem (CID 123173973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).