[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone

C14H23N5O2 — CID 131680615

IUPAC[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1
InChIInChI=1S/C14H23N5O2/c1-3-18-6-7-21-12-9-19(5-4-11(12)8-18)14(20)13-15-10-17(2)16-13/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyZIUWUELNYLPETH-VXGBXAGGSA-N
MW293.37 g/mol
LogP-0.00
Rot. Bonds2

About [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone

[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 131680615) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID131680615
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1
InChIInChI=1S/C14H23N5O2/c1-3-18-6-7-21-12-9-19(5-4-11(12)8-18)14(20)13-15-10-17(2)16-13/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyZIUWUELNYLPETH-VXGBXAGGSA-N
XLogP-0.00
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone with MolForge

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Related Compounds

[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865235
(11-Methyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865341
(3-propoxypiperidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 80369825
(3-ethoxypiperidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 80374065
(3-methoxy-4-methylpiperidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 102677708
(1-Tert-butyl-1,2,4-triazol-3-yl)-[8-[(dimethylamino)methyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 126824795
1-[2-[3-(Cyclopropylmethoxy)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 127945601
(1-Tert-butyl-1,2,4-triazol-3-yl)-(2-cyclopropylmorpholin-4-yl)methanone
CID 128471806
2-(4-Methylpiperidin-1-yl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 128967869
1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 128983653
[11-[2-(Dimethylamino)ethyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 129547970
[(3R)-3-[[ethyl(methyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 129550041

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone (CID 131680615) is [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone is CCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1.
What is the InChIKey of [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is ZIUWUELNYLPETH-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-3-18-6-7-21-12-9-19(5-4-11(12)8-18)14(20)13-15-10-17(2)16-13/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 293.37 g/mol, XLogP of -0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 131680615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).