1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one

C16H21FN4O2 — CID 98810866

IUPAC1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H21FN4O2/c17-12-7-18-16(19-8-12)20-9-11-3-2-6-23-15(11)13(10-20)21-5-1-4-14(21)22/h7-8,11,13,15H,1-6,9-10H2/t11-,13+,15-/m0/s1
InChIKeyHRUQFTWGUDAEQR-LNSITVRQSA-N
MW320.37 g/mol
LogP1.22
Rot. Bonds2

About 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one

1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (PubChem CID 98810866) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
PubChem CID98810866
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H21FN4O2/c17-12-7-18-16(19-8-12)20-9-11-3-2-6-23-15(11)13(10-20)21-5-1-4-14(21)22/h7-8,11,13,15H,1-6,9-10H2/t11-,13+,15-/m0/s1
InChIKeyHRUQFTWGUDAEQR-LNSITVRQSA-N
XLogP1.22
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

US11479552, Example 2
CID 162702113
9-(5-Fluoro-2-pyrimidinyl)-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72851568
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97379846
[(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 97461445
[2-(5-Fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 118739029
[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 155558370
[(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 97416005
1-[(5R,9R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 97474736
[(1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 125226549
(5S)-9-(5-fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 57970791
(5R)-9-(5-fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 58653392
9-(5-Fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 67505667

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (CID 98810866) is 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The InChIKey is HRUQFTWGUDAEQR-LNSITVRQSA-N. The full InChI is InChI=1S/C16H21FN4O2/c17-12-7-18-16(19-8-12)20-9-11-3-2-6-23-15(11)13(10-20)21-5-1-4-14(21)22/h7-8,11,13,15H,1-6,9-10H2/t11-,13+,15-/m0/s1.
What are the key properties of 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one has a molecular weight of 320.37 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is sourced from PubChem (CID 98810866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).