methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate

C14H16FNO3 — CID 175751429

IUPACmethyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)C[C@@H]1COCCN1C2
InChIInChI=1S/C14H16FNO3/c1-18-14(17)10-4-9-5-11-8-19-3-2-16(11)7-12(9)13(15)6-10/h4,6,11H,2-3,5,7-8H2,1H3/t11-/m1/s1
InChIKeyJPYYUZPAHRRPCA-LLVKDONJSA-N
MW265.28 g/mol
LogP1.37
Rot. Bonds1

About methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate

methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate (PubChem CID 175751429) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate
PubChem CID175751429
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Namemethyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)C[C@@H]1COCCN1C2
InChIInChI=1S/C14H16FNO3/c1-18-14(17)10-4-9-5-11-8-19-3-2-16(11)7-12(9)13(15)6-10/h4,6,11H,2-3,5,7-8H2,1H3/t11-/m1/s1
InChIKeyJPYYUZPAHRRPCA-LLVKDONJSA-N
XLogP1.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate?
The IUPAC name of methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate (CID 175751429) is methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate.
What is the SMILES notation for methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate?
The canonical SMILES for methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate is COC(=O)c1cc(F)c2c(c1)C[C@@H]1COCCN1C2.
What is the InChIKey of methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate?
The InChIKey is JPYYUZPAHRRPCA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-18-14(17)10-4-9-5-11-8-19-3-2-16(11)7-12(9)13(15)6-10/h4,6,11H,2-3,5,7-8H2,1H3/t11-/m1/s1.
What are the key properties of methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate?
methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate is sourced from PubChem (CID 175751429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).