7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H25FN4O4 — CID 136775024

IUPAC7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)[C@@H](C)Oc3cccc(F)c3)[nH]c2=O)C1
InChIInChI=1S/C22H25FN4O4/c1-13(31-16-6-3-5-15(23)11-16)22(30)27-9-4-7-19(27)20-24-18-12-26(14(2)28)10-8-17(18)21(29)25-20/h3,5-6,11,13,19H,4,7-10,12H2,1-2H3,(H,24,25,29)/t13-,19-/m1/s1
InChIKeyGZUMASOVXZIVRG-BFUOFWGJSA-N
MW428.46 g/mol
LogP1.94
Rot. Bonds4

About 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136775024) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136775024
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)[C@@H](C)Oc3cccc(F)c3)[nH]c2=O)C1
InChIInChI=1S/C22H25FN4O4/c1-13(31-16-6-3-5-15(23)11-16)22(30)27-9-4-7-19(27)20-24-18-12-26(14(2)28)10-8-17(18)21(29)25-20/h3,5-6,11,13,19H,4,7-10,12H2,1-2H3,(H,24,25,29)/t13-,19-/m1/s1
InChIKeyGZUMASOVXZIVRG-BFUOFWGJSA-N
XLogP1.94
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136775030
7-acetyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774910
7-acetyl-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774903
2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891198
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892112
7-acetyl-2-[(2R)-1-(2-cyclohexylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774883
2-[(2R)-1-(3-methoxybenzoyl)piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892005
7-acetyl-2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796874
7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774914
7-cyclohexyl-2-[1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796512
7-(cyclopropanecarbonyl)-2-[(2R)-1-[(2S)-2-(4-methylphenyl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860827

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136775024) is 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)[C@@H](C)Oc3cccc(F)c3)[nH]c2=O)C1.
What is the InChIKey of 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GZUMASOVXZIVRG-BFUOFWGJSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-13(31-16-6-3-5-15(23)11-16)22(30)27-9-4-7-19(27)20-24-18-12-26(14(2)28)10-8-17(18)21(29)25-20/h3,5-6,11,13,19H,4,7-10,12H2,1-2H3,(H,24,25,29)/t13-,19-/m1/s1.
What are the key properties of 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 428.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136775024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).