2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide

C15H20FN3O2 — CID 79515428

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1c(F)cccc1N1CCOC2CCCCC21
InChIInChI=1S/C15H20FN3O2/c16-10-4-3-6-12(14(10)15(17)18-20)19-8-9-21-13-7-2-1-5-11(13)19/h3-4,6,11,13,20H,1-2,5,7-9H2,(H2,17,18)
InChIKeyWRNOQKGDPCCUEJ-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.07
Rot. Bonds2

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 79515428) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID79515428
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1c(F)cccc1N1CCOC2CCCCC21
InChIInChI=1S/C15H20FN3O2/c16-10-4-3-6-12(14(10)15(17)18-20)19-8-9-21-13-7-2-1-5-11(13)19/h3-4,6,11,13,20H,1-2,5,7-9H2,(H2,17,18)
InChIKeyWRNOQKGDPCCUEJ-UHFFFAOYSA-N
XLogP2.07
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide (CID 79515428) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1c(F)cccc1N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is WRNOQKGDPCCUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c16-10-4-3-6-12(14(10)15(17)18-20)19-8-9-21-13-7-2-1-5-11(13)19/h3-4,6,11,13,20H,1-2,5,7-9H2,(H2,17,18).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 293.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 79515428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).