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

C15H25N5O2 — CID 131689600

IUPAC(1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
SMILESCC(C)N1CCOC2CN(C(=O)c3ncn(C)n3)CCC2C1
InChIInChI=1S/C15H25N5O2/c1-11(2)19-6-7-22-13-9-20(5-4-12(13)8-19)15(21)14-16-10-18(3)17-14/h10-13H,4-9H2,1-3H3
InChIKeyXUMRAJLUUSEAND-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.39
Rot. Bonds2

About (1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-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-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone (PubChem CID 131689600) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-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-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
PubChem CID131689600
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
SMILESCC(C)N1CCOC2CN(C(=O)c3ncn(C)n3)CCC2C1
InChIInChI=1S/C15H25N5O2/c1-11(2)19-6-7-22-13-9-20(5-4-12(13)8-19)15(21)14-16-10-18(3)17-14/h10-13H,4-9H2,1-3H3
InChIKeyXUMRAJLUUSEAND-UHFFFAOYSA-N
XLogP0.39
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-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-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone (CID 131689600) is (1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-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-propan-2-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-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone is CC(C)N1CCOC2CN(C(=O)c3ncn(C)n3)CCC2C1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone?
The InChIKey is XUMRAJLUUSEAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-11(2)19-6-7-22-13-9-20(5-4-12(13)8-19)15(21)14-16-10-18(3)17-14/h10-13H,4-9H2,1-3H3.
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-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-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone has a molecular weight of 307.40 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone is sourced from PubChem (CID 131689600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).