[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate

C21H18FN3O4 — CID 90701500

IUPAC[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C21H18FN3O4/c1-2-23-21(28)29-19-14-4-3-9-24-17(14)18(26)16-15(19)11-25(20(16)27)10-12-5-7-13(22)8-6-12/h3-9,11,26-27H,2,10H2,1H3,(H,23,28)
InChIKeyPMJCGYVBFZXAPP-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.90
Rot. Bonds4

About [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate (PubChem CID 90701500) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate
PubChem CID90701500
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C21H18FN3O4/c1-2-23-21(28)29-19-14-4-3-9-24-17(14)18(26)16-15(19)11-25(20(16)27)10-12-5-7-13(22)8-6-12/h3-9,11,26-27H,2,10H2,1H3,(H,23,28)
InChIKeyPMJCGYVBFZXAPP-UHFFFAOYSA-N
XLogP3.90
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10404848
3-[(4-Fluorophenyl)methyl]-9-hydroxy-5-methoxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 25218540
7-(4-Fluorobenzyl)-9-hydroxy-5-methoxy-6-methyl-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 9998118
7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10383471
7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 11726510
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
CID 16072871
7-[(4-Fluorophenyl)methyl]-9-hydroxy-5-methoxy-6,6-dimethyl-pyrrolo[3,4-g]quinolin-8-one
CID 16072874
[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxo-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
CID 10047105
5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
7-(4-Fluoro-benzyl)-6,9-dihydroxy-5-methoxy-6-phenyl-6,7-dihydro-pyrrolo[3,4-g]quinolin-8-one
CID 10002771
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 2-oxoimidazolidine-1-carboxylate
CID 10026018
[7-[(4-Fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] pyrrolidine-1-carboxylate
CID 10071635

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate (CID 90701500) is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate is CCNC(=O)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate?
The InChIKey is PMJCGYVBFZXAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-2-23-21(28)29-19-14-4-3-9-24-17(14)18(26)16-15(19)11-25(20(16)27)10-12-5-7-13(22)8-6-12/h3-9,11,26-27H,2,10H2,1H3,(H,23,28).
What are the key properties of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate?
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate has a molecular weight of 395.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate is sourced from PubChem (CID 90701500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).