[(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

C16H21FN4O3 — CID 97365108

IUPAC[(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@H]1C[C@H]2OCC[C@H]2N(c2ncc(F)cn2)C1)N1CCCCO1
InChIInChI=1S/C16H21FN4O3/c17-12-8-18-16(19-9-12)20-10-11(7-14-13(20)3-6-23-14)15(22)21-4-1-2-5-24-21/h8-9,11,13-14H,1-7,10H2/t11-,13+,14+/m0/s1
InChIKeyGOHOCQXHRMGZKR-IACUBPJLSA-N
MW336.37 g/mol
LogP1.15
Rot. Bonds2

About [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

[(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (PubChem CID 97365108) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
PubChem CID97365108
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name[(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@H]1C[C@H]2OCC[C@H]2N(c2ncc(F)cn2)C1)N1CCCCO1
InChIInChI=1S/C16H21FN4O3/c17-12-8-18-16(19-9-12)20-10-11(7-14-13(20)3-6-23-14)15(22)21-4-1-2-5-24-21/h8-9,11,13-14H,1-7,10H2/t11-,13+,14+/m0/s1
InChIKeyGOHOCQXHRMGZKR-IACUBPJLSA-N
XLogP1.15
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365147
(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97387373
[(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
[(3aR,5R,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97461764
[(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;2,2,2-trifluoroacetic acid
CID 127023104
1-(5-Fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 134690025
[(3aR,5R,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 155901344
[(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone
CID 97365051
[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 97366844
[(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97367107
(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 97387347
(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 97388019

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (CID 97365108) is [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is O=C([C@H]1C[C@H]2OCC[C@H]2N(c2ncc(F)cn2)C1)N1CCCCO1.
What is the InChIKey of [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The InChIKey is GOHOCQXHRMGZKR-IACUBPJLSA-N. The full InChI is InChI=1S/C16H21FN4O3/c17-12-8-18-16(19-9-12)20-10-11(7-14-13(20)3-6-23-14)15(22)21-4-1-2-5-24-21/h8-9,11,13-14H,1-7,10H2/t11-,13+,14+/m0/s1.
What are the key properties of [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
[(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone has a molecular weight of 336.37 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97365108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).