1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone

C16H21FN2O4S — CID 125230117

IUPAC1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C16H21FN2O4S/c1-12(20)18-7-8-23-16-11-19(6-5-13(16)10-18)24(21,22)15-4-2-3-14(17)9-15/h2-4,9,13,16H,5-8,10-11H2,1H3/t13-,16+/m1/s1
InChIKeyHWTMOQRSWFKYNZ-CJNGLKHVSA-N
MW356.42 g/mol
LogP1.08
Rot. Bonds2

About 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone

1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone (PubChem CID 125230117) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
PubChem CID125230117
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C16H21FN2O4S/c1-12(20)18-7-8-23-16-11-19(6-5-13(16)10-18)24(21,22)15-4-2-3-14(17)9-15/h2-4,9,13,16H,5-8,10-11H2,1H3/t13-,16+/m1/s1
InChIKeyHWTMOQRSWFKYNZ-CJNGLKHVSA-N
XLogP1.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone with MolForge

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Related Compounds

[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 1327341
1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420284
(5aR,9aS)-8-(benzenesulfonyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511301
(5aR,9aS)-8-(4-fluorophenyl)sulfonyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511302
(5aR,9aS)-8-(2-fluorophenyl)sulfonyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511310
1-[(5aR,9aS)-8-(4-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97511592
1-[(5aR,9aS)-8-(4-methylphenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97511610
7-Ethyl-11-(3-fluorobenzenesulfonyl)-3-oxa-7,11-diazaspiro[5.6]dodecan-8-one
CID 124045683
1-(4-Fluorobenzenesulfonyl)-4-[(morpholin-4-YL)methyl]azepane
CID 124072907
(2,6-Dimethylmorpholino)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 2930168
1-(4-fluorophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 3156724
(5aR,9aS)-8-(benzenesulfonyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127021389

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone?
The IUPAC name of 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone (CID 125230117) is 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone?
The canonical SMILES for 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone is CC(=O)N1CCO[C@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@@H]2C1.
What is the InChIKey of 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone?
The InChIKey is HWTMOQRSWFKYNZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-12(20)18-7-8-23-16-11-19(6-5-13(16)10-18)24(21,22)15-4-2-3-14(17)9-15/h2-4,9,13,16H,5-8,10-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone?
1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone has a molecular weight of 356.42 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aR)-8-(3-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone is sourced from PubChem (CID 125230117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).