diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate

C18H22FNO4 — CID 162398915

IUPACdiethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(F)ccc2CN2CCCC21
InChIInChI=1S/C18H22FNO4/c1-3-23-16(21)18(17(22)24-4-2)14-10-13(19)8-7-12(14)11-20-9-5-6-15(18)20/h7-8,10,15H,3-6,9,11H2,1-2H3
InChIKeyHDYQACWJZVHTII-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.17
Rot. Bonds4

About diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate

diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (PubChem CID 162398915) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
PubChem CID162398915
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Namediethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(F)ccc2CN2CCCC21
InChIInChI=1S/C18H22FNO4/c1-3-23-16(21)18(17(22)24-4-2)14-10-13(19)8-7-12(14)11-20-9-5-6-15(18)20/h7-8,10,15H,3-6,9,11H2,1-2H3
InChIKeyHDYQACWJZVHTII-UHFFFAOYSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
CID 135003603
diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398914
ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
Dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
CID 25198744
diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
CID 122203042
dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate
CID 135011129
Ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate
CID 135017800
dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135020732
diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398913
Diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate
CID 162398916
diethyl (1E)-1-[[2-(2-ethoxy-2-oxoethyl)phenyl]methylidene]-2,3,5,10a-tetrahydropyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398917

Frequently Asked Questions

What is the IUPAC name of diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The IUPAC name of diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (CID 162398915) is diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.
What is the SMILES notation for diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The canonical SMILES for diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2cc(F)ccc2CN2CCCC21.
What is the InChIKey of diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The InChIKey is HDYQACWJZVHTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-3-23-16(21)18(17(22)24-4-2)14-10-13(19)8-7-12(14)11-20-9-5-6-15(18)20/h7-8,10,15H,3-6,9,11H2,1-2H3.
What are the key properties of diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is sourced from PubChem (CID 162398915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).