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

C20H26FNO4 — CID 122203039

IUPACdipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)c2cc(F)ccc2CN2CCCC21
InChIInChI=1S/C20H26FNO4/c1-12(2)25-18(23)20(19(24)26-13(3)4)16-10-15(21)8-7-14(16)11-22-9-5-6-17(20)22/h7-8,10,12-13,17H,5-6,9,11H2,1-4H3
InChIKeyOGWSQBOYKUXJBI-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.94
Rot. Bonds4

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

dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (PubChem CID 122203039) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
PubChem CID122203039
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Namedipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)c2cc(F)ccc2CN2CCCC21
InChIInChI=1S/C20H26FNO4/c1-12(2)25-18(23)20(19(24)26-13(3)4)16-10-15(21)8-7-14(16)11-22-9-5-6-17(20)22/h7-8,10,12-13,17H,5-6,9,11H2,1-4H3
InChIKeyOGWSQBOYKUXJBI-UHFFFAOYSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.94
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
diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
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
(+/-)15alpha-Methyl-13alpha-8-aza-16-oxa-estra-1,3,5(10)-triene-17-one
CID 23266756
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
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 dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The IUPAC name of dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (CID 122203039) is dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The canonical SMILES for dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)c2cc(F)ccc2CN2CCCC21.
What is the InChIKey of dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The InChIKey is OGWSQBOYKUXJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-12(2)25-18(23)20(19(24)26-13(3)4)16-10-15(21)8-7-14(16)11-22-9-5-6-17(20)22/h7-8,10,12-13,17H,5-6,9,11H2,1-4H3.
What are the key properties of dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate has a molecular weight of 363.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is sourced from PubChem (CID 122203039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).