2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H23FN4O4S — CID 136850757

IUPAC2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3ccccc3F)[nH]c2=O)C1
InChIInChI=1S/C20H23FN4O4S/c1-30(28,29)24-11-9-14-16(12-24)22-18(23-19(14)26)17-8-4-5-10-25(17)20(27)13-6-2-3-7-15(13)21/h2-3,6-7,17H,4-5,8-12H2,1H3,(H,22,23,26)/t17-/m0/s1
InChIKeyWNNSDJFUHFMSTH-KRWDZBQOSA-N
MW434.49 g/mol
LogP1.59
Rot. Bonds3

About 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136850757) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136850757
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3ccccc3F)[nH]c2=O)C1
InChIInChI=1S/C20H23FN4O4S/c1-30(28,29)24-11-9-14-16(12-24)22-18(23-19(14)26)17-8-4-5-10-25(17)20(27)13-6-2-3-7-15(13)21/h2-3,6-7,17H,4-5,8-12H2,1H3,(H,22,23,26)/t17-/m0/s1
InChIKeyWNNSDJFUHFMSTH-KRWDZBQOSA-N
XLogP1.59
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(2-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763325
2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796913
2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850448
7-methylsulfonyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850752
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-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158747
2-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796682
2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850650
6-(cyclopropanecarbonyl)-2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681835
7-methylsulfonyl-2-[(2S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158744
7-methylsulfonyl-2-[(2R)-1-[(1R,2S,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766590
7-methylsulfonyl-2-[1-(tricyclo[3.2.1.02,4]octane-3-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796695

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136850757) is 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3ccccc3F)[nH]c2=O)C1.
What is the InChIKey of 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WNNSDJFUHFMSTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-30(28,29)24-11-9-14-16(12-24)22-18(23-19(14)26)17-8-4-5-10-25(17)20(27)13-6-2-3-7-15(13)21/h2-3,6-7,17H,4-5,8-12H2,1H3,(H,22,23,26)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 434.49 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136850757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).