1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C17H26F3N3O3 — CID 86868113

IUPAC1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(CC(=O)N2CCOC3CCCCC32)CC1
InChIInChI=1S/C17H26F3N3O3/c18-17(19,20)11-15(24)22-7-5-21(6-8-22)12-16(25)23-9-10-26-14-4-2-1-3-13(14)23/h13-14H,1-12H2
InChIKeyVQXPUVYPZVMEBR-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.25
Rot. Bonds3

About 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 86868113) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID86868113
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Name1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(CC(=O)N2CCOC3CCCCC32)CC1
InChIInChI=1S/C17H26F3N3O3/c18-17(19,20)11-15(24)22-7-5-21(6-8-22)12-16(25)23-9-10-26-14-4-2-1-3-13(14)23/h13-14H,1-12H2
InChIKeyVQXPUVYPZVMEBR-UHFFFAOYSA-N
XLogP1.25
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 86868113) is 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(CC(=O)N2CCOC3CCCCC32)CC1.
What is the InChIKey of 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is VQXPUVYPZVMEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O3/c18-17(19,20)11-15(24)22-7-5-21(6-8-22)12-16(25)23-9-10-26-14-4-2-1-3-13(14)23/h13-14H,1-12H2.
What are the key properties of 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 377.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 86868113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).