2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

C20H17FN2O3 — CID 162659105

IUPAC2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc(O)c(F)c3)=NC1O2
InChIInChI=1S/C20H17FN2O3/c1-10(2)11-4-6-17-13(7-11)8-14-19(25)22-18(23-20(14)26-17)12-3-5-16(24)15(21)9-12/h3-10,20,24H,1-2H3,(H,22,23,25)
InChIKeyRJBXPYVFVUGXDL-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.33
Rot. Bonds2

About 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one

2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 162659105) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID162659105
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc(O)c(F)c3)=NC1O2
InChIInChI=1S/C20H17FN2O3/c1-10(2)11-4-6-17-13(7-11)8-14-19(25)22-18(23-20(14)26-17)12-3-5-16(24)15(21)9-12/h3-10,20,24H,1-2H3,(H,22,23,25)
InChIKeyRJBXPYVFVUGXDL-UHFFFAOYSA-N
XLogP3.33
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 162659105) is 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is CC(C)c1ccc2c(c1)C=C1C(=O)NC(c3ccc(O)c(F)c3)=NC1O2.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is RJBXPYVFVUGXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-10(2)11-4-6-17-13(7-11)8-14-19(25)22-18(23-20(14)26-17)12-3-5-16(24)15(21)9-12/h3-10,20,24H,1-2H3,(H,22,23,25).
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one?
2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 352.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxyphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162659105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).