[(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C16H23F2N3O4 — CID 118740323

IUPAC[(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H23F2N3O4/c1-10-14(25-9-19-10)15(24)21-5-2-12(22)13(23)11(8-21)20-6-3-16(17,18)4-7-20/h9,11-13,22-23H,2-8H2,1H3/t11-,12-,13+/m1/s1
InChIKeyJJDBPWAWKIPQES-UPJWGTAASA-N
MW359.37 g/mol
LogP0.65
Rot. Bonds2

About [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 118740323) has the molecular formula C16H23F2N3O4 and a molecular weight of 359.37 g/mol. Its IUPAC name is [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID118740323
Molecular FormulaC16H23F2N3O4
Molecular Weight359.37 g/mol
Exact Mass359.17
IUPAC Name[(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H23F2N3O4/c1-10-14(25-9-19-10)15(24)21-5-2-12(22)13(23)11(8-21)20-6-3-16(17,18)4-7-20/h9,11-13,22-23H,2-8H2,1H3/t11-,12-,13+/m1/s1
InChIKeyJJDBPWAWKIPQES-UPJWGTAASA-N
XLogP0.65
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 118740324
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110197502
[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124041502
[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124051106
(5-Hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
CID 126833508
4-(difluoromethyl)-N-methyl-N-(oxan-3-yl)-1,3-oxazole-5-carboxamide
CID 137956329
[8-(4,4-Difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 172884504
(3-Hydroxypiperidin-1-yl)-(4-methyl-1,3-oxazol-5-yl)methanone
CID 79488142
(4-Hydroxypiperidin-1-yl)-(4-methyl-1,3-oxazol-5-yl)methanone
CID 79488229
(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(4-methyl-1,3-oxazol-5-yl)methanone
CID 79488239
[4-(2-Hydroxyethyl)piperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 80186826
N-(2-hydroxy-3-methoxypropyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 80191987

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 118740323) is [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is JJDBPWAWKIPQES-UPJWGTAASA-N. The full InChI is InChI=1S/C16H23F2N3O4/c1-10-14(25-9-19-10)15(24)21-5-2-12(22)13(23)11(8-21)20-6-3-16(17,18)4-7-20/h9,11-13,22-23H,2-8H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 359.37 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 118740323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).