(5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine

C16H25N3O3S — CID 91915792

IUPAC(5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
SMILESCCS(=O)(=O)N1CC[C@@H]2COCCN(Cc3cccnc3)[C@@H]2C1
InChIInChI=1S/C16H25N3O3S/c1-2-23(20,21)19-7-5-15-13-22-9-8-18(16(15)12-19)11-14-4-3-6-17-10-14/h3-4,6,10,15-16H,2,5,7-9,11-13H2,1H3/t15-,16-/m1/s1
InChIKeyNPMPIVHRNRODSJ-HZPDHXFCSA-N
MW339.46 g/mol
LogP0.95
Rot. Bonds4

About (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine

(5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine (PubChem CID 91915792) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
PubChem CID91915792
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
SMILESCCS(=O)(=O)N1CC[C@@H]2COCCN(Cc3cccnc3)[C@@H]2C1
InChIInChI=1S/C16H25N3O3S/c1-2-23(20,21)19-7-5-15-13-22-9-8-18(16(15)12-19)11-14-4-3-6-17-10-14/h3-4,6,10,15-16H,2,5,7-9,11-13H2,1H3/t15-,16-/m1/s1
InChIKeyNPMPIVHRNRODSJ-HZPDHXFCSA-N
XLogP0.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine with MolForge

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Related Compounds

(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
CID 173262654
[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone
CID 131656647
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895691
N-[[4-(pyridin-3-ylmethyl)morpholin-3-yl]methyl]propan-1-amine
CID 83100255
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
N-[[4-(pyridin-3-ylmethyl)morpholin-3-yl]methyl]cyclopropanamine
CID 83100511
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155852650
1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(oxan-4-yl)ethanone
CID 155877500
[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,2-dimethylcyclopropyl)methanone
CID 155877610
(5aS,9aR)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124779495
2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134073311
(3,5-dimethylphenyl)-[4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 131680465

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The IUPAC name of (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine (CID 91915792) is (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine.
What is the SMILES notation for (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The canonical SMILES for (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine is CCS(=O)(=O)N1CC[C@@H]2COCCN(Cc3cccnc3)[C@@H]2C1.
What is the InChIKey of (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The InChIKey is NPMPIVHRNRODSJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-2-23(20,21)19-7-5-15-13-22-9-8-18(16(15)12-19)11-14-4-3-6-17-10-14/h3-4,6,10,15-16H,2,5,7-9,11-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
(5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine has a molecular weight of 339.46 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine is sourced from PubChem (CID 91915792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).