[(5aR,9aS)-4-methyl-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

C13H21N5O2 — CID 131684633

IUPAC[(5aR,9aS)-4-methyl-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
SMILESCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1
InChIInChI=1S/C13H21N5O2/c1-16-5-6-20-11-8-18(4-3-10(11)7-16)13(19)12-14-9-17(2)15-12/h9-11H,3-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyWVTNZRRYTALKTL-GHMZBOCLSA-N
MW279.34 g/mol
LogP-0.39
Rot. Bonds1

About [(5aR,9aS)-4-methyl-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-methyl-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 131684633) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(5aR,9aS)-4-methyl-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-methyl-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 CID131684633
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name[(5aR,9aS)-4-methyl-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
SMILESCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1
InChIInChI=1S/C13H21N5O2/c1-16-5-6-20-11-8-18(4-3-10(11)7-16)13(19)12-14-9-17(2)15-12/h9-11H,3-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyWVTNZRRYTALKTL-GHMZBOCLSA-N
XLogP-0.39
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-methyl-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-methyl-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 131684633) is [(5aR,9aS)-4-methyl-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-methyl-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-methyl-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 CN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1.
What is the InChIKey of [(5aR,9aS)-4-methyl-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 WVTNZRRYTALKTL-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-16-5-6-20-11-8-18(4-3-10(11)7-16)13(19)12-14-9-17(2)15-12/h9-11H,3-8H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of [(5aR,9aS)-4-methyl-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-methyl-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 279.34 g/mol, XLogP of -0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-methyl-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 131684633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).