2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H20FN3O3 — CID 156601807

IUPAC2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(=O)N2CCc3nc(Cc4cccc(F)c4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C22H20FN3O3/c1-29-17-7-5-15(6-8-17)22(28)26-10-9-19-18(13-26)21(27)25-20(24-19)12-14-3-2-4-16(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,25,27)
InChIKeyPRJTVOGBDAINJM-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.71
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 156601807) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID156601807
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(=O)N2CCc3nc(Cc4cccc(F)c4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C22H20FN3O3/c1-29-17-7-5-15(6-8-17)22(28)26-10-9-19-18(13-26)21(27)25-20(24-19)12-14-3-2-4-16(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,25,27)
InChIKeyPRJTVOGBDAINJM-UHFFFAOYSA-N
XLogP2.71
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 156601807) is 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(C(=O)N2CCc3nc(Cc4cccc(F)c4)[nH]c(=O)c3C2)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PRJTVOGBDAINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-29-17-7-5-15(6-8-17)22(28)26-10-9-19-18(13-26)21(27)25-20(24-19)12-14-3-2-4-16(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,25,27).
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 156601807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).