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

C22H25FN4O4 — CID 136775030

IUPAC7-acetyl-2-[(2S)-1-[(2R)-2-(2-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)Oc3ccccc3F)[nH]c2=O)C1
InChIInChI=1S/C22H25FN4O4/c1-13(31-19-8-4-3-6-16(19)23)22(30)27-10-5-7-18(27)20-24-17-12-26(14(2)28)11-9-15(17)21(29)25-20/h3-4,6,8,13,18H,5,7,9-12H2,1-2H3,(H,24,25,29)/t13-,18+/m1/s1
InChIKeyVNADIXDHVBTMGU-ACJLOTCBSA-N
MW428.46 g/mol
LogP1.94
Rot. Bonds4

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

7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136775030) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136775030
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name7-acetyl-2-[(2S)-1-[(2R)-2-(2-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)Oc3ccccc3F)[nH]c2=O)C1
InChIInChI=1S/C22H25FN4O4/c1-13(31-19-8-4-3-6-16(19)23)22(30)27-10-5-7-18(27)20-24-17-12-26(14(2)28)11-9-15(17)21(29)25-20/h3-4,6,8,13,18H,5,7,9-12H2,1-2H3,(H,24,25,29)/t13-,18+/m1/s1
InChIKeyVNADIXDHVBTMGU-ACJLOTCBSA-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-[(2R)-1-[(2R)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136775024
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-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796913
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-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774914
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
(2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 92551237
7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891595
7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891653
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850757
2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090401

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-acetyl-2-[(2S)-1-[(2R)-2-(2-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-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-2-[(2S)-1-[(2R)-2-(2-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)Oc3ccccc3F)[nH]c2=O)C1.
What is the InChIKey of 7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VNADIXDHVBTMGU-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-13(31-19-8-4-3-6-16(19)23)22(30)27-10-5-7-18(27)20-24-17-12-26(14(2)28)11-9-15(17)21(29)25-20/h3-4,6,8,13,18H,5,7,9-12H2,1-2H3,(H,24,25,29)/t13-,18+/m1/s1.
What are the key properties of 7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-acetyl-2-[(2S)-1-[(2R)-2-(2-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-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136775030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).