4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid

C16H20FNO3 — CID 106699233

IUPAC4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2CCOC3CCCCC32)cc1F
InChIInChI=1S/C16H20FNO3/c17-13-9-11(5-6-12(13)16(19)20)10-18-7-8-21-15-4-2-1-3-14(15)18/h5-6,9,14-15H,1-4,7-8,10H2,(H,19,20)
InChIKeyQVIOFHCLCKGYMX-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.67
Rot. Bonds3

About 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid (PubChem CID 106699233) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
PubChem CID106699233
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2CCOC3CCCCC32)cc1F
InChIInChI=1S/C16H20FNO3/c17-13-9-11(5-6-12(13)16(19)20)10-18-7-8-21-15-4-2-1-3-14(15)18/h5-6,9,14-15H,1-4,7-8,10H2,(H,19,20)
InChIKeyQVIOFHCLCKGYMX-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid (CID 106699233) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid is O=C(O)c1ccc(CN2CCOC3CCCCC32)cc1F.
What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid?
The InChIKey is QVIOFHCLCKGYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-13-9-11(5-6-12(13)16(19)20)10-18-7-8-21-15-4-2-1-3-14(15)18/h5-6,9,14-15H,1-4,7-8,10H2,(H,19,20).
What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid?
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 106699233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).