ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate

C22H20FNO4 — CID 129199206

IUPACethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(O)c(OC)cc1-2
InChIInChI=1S/C22H20FNO4/c1-3-28-22(26)17-11-18-16-12-20(27-2)19(25)10-13(16)7-8-24(18)21(17)14-5-4-6-15(23)9-14/h4-6,9-12,25H,3,7-8H2,1-2H3
InChIKeyPQYJOYPZRAMVHZ-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.41
Rot. Bonds4

About ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate

ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate (PubChem CID 129199206) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
PubChem CID129199206
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Nameethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(O)c(OC)cc1-2
InChIInChI=1S/C22H20FNO4/c1-3-28-22(26)17-11-18-16-12-20(27-2)19(25)10-13(16)7-8-24(18)21(17)14-5-4-6-15(23)9-14/h4-6,9-12,25H,3,7-8H2,1-2H3
InChIKeyPQYJOYPZRAMVHZ-UHFFFAOYSA-N
XLogP4.41
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate (CID 129199206) is ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate is CCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(O)c(OC)cc1-2.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is PQYJOYPZRAMVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-3-28-22(26)17-11-18-16-12-20(27-2)19(25)10-13(16)7-8-24(18)21(17)14-5-4-6-15(23)9-14/h4-6,9-12,25H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 129199206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).