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

C17H27N5O3 — CID 131689530

IUPAC(1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone
SMILESCn1cnc(C(=O)N2CCC3CN(C4CCOCC4)CCOC3C2)n1
InChIInChI=1S/C17H27N5O3/c1-20-12-18-16(19-20)17(23)22-5-2-13-10-21(6-9-25-15(13)11-22)14-3-7-24-8-4-14/h12-15H,2-11H2,1H3
InChIKeyARHXTIXCHZVADO-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.16
Rot. Bonds2

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

(1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone (PubChem CID 131689530) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone
PubChem CID131689530
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone
SMILESCn1cnc(C(=O)N2CCC3CN(C4CCOCC4)CCOC3C2)n1
InChIInChI=1S/C17H27N5O3/c1-20-12-18-16(19-20)17(23)22-5-2-13-10-21(6-9-25-15(13)11-22)14-3-7-24-8-4-14/h12-15H,2-11H2,1H3
InChIKeyARHXTIXCHZVADO-UHFFFAOYSA-N
XLogP0.16
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone (CID 131689530) is (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone is Cn1cnc(C(=O)N2CCC3CN(C4CCOCC4)CCOC3C2)n1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone?
The InChIKey is ARHXTIXCHZVADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-20-12-18-16(19-20)17(23)22-5-2-13-10-21(6-9-25-15(13)11-22)14-3-7-24-8-4-14/h12-15H,2-11H2,1H3.
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone?
(1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone has a molecular weight of 349.44 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone is sourced from PubChem (CID 131689530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).