ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate

C23H19FN2O7 — CID 58928849

IUPACethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate
SMILESCCOC(=O)Oc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H19FN2O7/c1-3-31-23(29)33-19-15-5-4-10-25-18(15)20(32-12-30-2)17-16(19)21(27)26(22(17)28)11-13-6-8-14(24)9-7-13/h4-10H,3,11-12H2,1-2H3
InChIKeyUZKLNRLSRPZMEN-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.69
Rot. Bonds7

About ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate

ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate (PubChem CID 58928849) has the molecular formula C23H19FN2O7 and a molecular weight of 454.41 g/mol. Its IUPAC name is ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate.

Molecular Properties

Compound Nameethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate
PubChem CID58928849
Molecular FormulaC23H19FN2O7
Molecular Weight454.41 g/mol
Exact Mass454.12
IUPAC Nameethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate
SMILESCCOC(=O)Oc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H19FN2O7/c1-3-31-23(29)33-19-15-5-4-10-25-18(15)20(32-12-30-2)17-16(19)21(27)26(22(17)28)11-13-6-8-14(24)9-7-13/h4-10H,3,11-12H2,1-2H3
InChIKeyUZKLNRLSRPZMEN-UHFFFAOYSA-N
XLogP3.69
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate?
The IUPAC name of ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate (CID 58928849) is ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate.
What is the SMILES notation for ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate?
The canonical SMILES for ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate is CCOC(=O)Oc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate?
The InChIKey is UZKLNRLSRPZMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O7/c1-3-31-23(29)33-19-15-5-4-10-25-18(15)20(32-12-30-2)17-16(19)21(27)26(22(17)28)11-13-6-8-14(24)9-7-13/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate?
ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate has a molecular weight of 454.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate is sourced from PubChem (CID 58928849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).