7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H23FN6O3 — CID 136735779

IUPAC7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nonc1C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1F)C2
InChIInChI=1S/C22H23FN6O3/c1-13-19(27-32-26-13)22(31)29-9-4-7-18(29)20-24-17-12-28(10-8-15(17)21(30)25-20)11-14-5-2-3-6-16(14)23/h2-3,5-6,18H,4,7-12H2,1H3,(H,24,25,30)/t18-/m0/s1
InChIKeyNTOYRGCUVCRVGM-SFHVURJKSA-N
MW438.46 g/mol
LogP2.14
Rot. Bonds4

About 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136735779) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136735779
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nonc1C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1F)C2
InChIInChI=1S/C22H23FN6O3/c1-13-19(27-32-26-13)22(31)29-9-4-7-18(29)20-24-17-12-28(10-8-15(17)21(30)25-20)11-14-5-2-3-6-16(14)23/h2-3,5-6,18H,4,7-12H2,1H3,(H,24,25,30)/t18-/m0/s1
InChIKeyNTOYRGCUVCRVGM-SFHVURJKSA-N
XLogP2.14
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795751
6-[(2-fluorophenyl)methyl]-2-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795859
6-[(2-fluorophenyl)methyl]-2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681942
6-[(2-fluorophenyl)methyl]-2-[1-(2-methylcyclopropanecarbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795901
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-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860774
2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681999
2-cyclohexyl-7-[(2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865980
2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796937
2-[(2S)-1-propanoylpiperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891941
2-[(2R)-1-propanoylpiperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891940
2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681884

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136735779) is 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1nonc1C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1F)C2.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NTOYRGCUVCRVGM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-13-19(27-32-26-13)22(31)29-9-4-7-18(29)20-24-17-12-28(10-8-15(17)21(30)25-20)11-14-5-2-3-6-16(14)23/h2-3,5-6,18H,4,7-12H2,1H3,(H,24,25,30)/t18-/m0/s1.
What are the key properties of 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 438.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136735779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).