dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

C20H17NO6 — CID 102074628

IUPACdimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2O[C@@H]1c1ccco1
InChIInChI=1S/C20H17NO6/c1-24-19(22)16-17(20(23)25-2)21-13-7-4-3-6-12(13)9-10-15(21)27-18(16)14-8-5-11-26-14/h3-11,15,18H,1-2H3/t15-,18+/m0/s1
InChIKeyXEDZBLNXOKCDLT-MAUKXSAKSA-N
MW367.36 g/mol
LogP2.81
Rot. Bonds3

About dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (PubChem CID 102074628) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
PubChem CID102074628
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Namedimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2O[C@@H]1c1ccco1
InChIInChI=1S/C20H17NO6/c1-24-19(22)16-17(20(23)25-2)21-13-7-4-3-6-12(13)9-10-15(21)27-18(16)14-8-5-11-26-14/h3-11,15,18H,1-2H3/t15-,18+/m0/s1
InChIKeyXEDZBLNXOKCDLT-MAUKXSAKSA-N
XLogP2.81
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (CID 102074628) is dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3C=C[C@@H]2O[C@@H]1c1ccco1.
What is the InChIKey of dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The InChIKey is XEDZBLNXOKCDLT-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H17NO6/c1-24-19(22)16-17(20(23)25-2)21-13-7-4-3-6-12(13)9-10-15(21)27-18(16)14-8-5-11-26-14/h3-11,15,18H,1-2H3/t15-,18+/m0/s1.
What are the key properties of dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 102074628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).