1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone

C16H19FN2O5 — CID 94780655

IUPAC1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(F)c1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C16H19FN2O5/c17-12-9-11(5-6-13(12)19(21)22)24-10-16(20)18-7-8-23-15-4-2-1-3-14(15)18/h5-6,9,14-15H,1-4,7-8,10H2/t14-,15-/m1/s1
InChIKeySAPLKQXZHKBUNK-HUUCEWRRSA-N
MW338.34 g/mol
LogP2.28
Rot. Bonds4

About 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone

1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone (PubChem CID 94780655) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone
PubChem CID94780655
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(F)c1)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C16H19FN2O5/c17-12-9-11(5-6-13(12)19(21)22)24-10-16(20)18-7-8-23-15-4-2-1-3-14(15)18/h5-6,9,14-15H,1-4,7-8,10H2/t14-,15-/m1/s1
InChIKeySAPLKQXZHKBUNK-HUUCEWRRSA-N
XLogP2.28
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone?
The IUPAC name of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone (CID 94780655) is 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])c(F)c1)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone?
The InChIKey is SAPLKQXZHKBUNK-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H19FN2O5/c17-12-9-11(5-6-13(12)19(21)22)24-10-16(20)18-7-8-23-15-4-2-1-3-14(15)18/h5-6,9,14-15H,1-4,7-8,10H2/t14-,15-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone?
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone has a molecular weight of 338.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone is sourced from PubChem (CID 94780655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).