2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

C15H22F2N4O2 — CID 146086172

IUPAC2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(COC(F)F)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H22F2N4O2/c16-15(17)23-10-13(22)20-7-4-5-11(9-20)14-19-18-12-6-2-1-3-8-21(12)14/h11,15H,1-10H2
InChIKeyOXEHSYTVZMOOJP-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.95
Rot. Bonds4

About 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (PubChem CID 146086172) has the molecular formula C15H22F2N4O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
PubChem CID146086172
Molecular FormulaC15H22F2N4O2
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC Name2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(COC(F)F)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H22F2N4O2/c16-15(17)23-10-13(22)20-7-4-5-11(9-20)14-19-18-12-6-2-1-3-8-21(12)14/h11,15H,1-10H2
InChIKeyOXEHSYTVZMOOJP-UHFFFAOYSA-N
XLogP1.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (CID 146086172) is 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is O=C(COC(F)F)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is OXEHSYTVZMOOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O2/c16-15(17)23-10-13(22)20-7-4-5-11(9-20)14-19-18-12-6-2-1-3-8-21(12)14/h11,15H,1-10H2.
What are the key properties of 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 328.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 146086172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).