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

C21H16F2N2O7S — CID 89291061

IUPAC[7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate
SMILESCOCOc1c2c(c(OS(=O)(=O)CF)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H16F2N2O7S/c1-30-11-31-19-16-15(18(32-33(28,29)10-22)14-3-2-8-24-17(14)19)20(26)25(21(16)27)9-12-4-6-13(23)7-5-12/h2-8H,9-11H2,1H3
InChIKeyJTQZQIIIKNVDBM-UHFFFAOYSA-N
MW478.43 g/mol
LogP2.79
Rot. Bonds8

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

[7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate (PubChem CID 89291061) has the molecular formula C21H16F2N2O7S and a molecular weight of 478.43 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate
PubChem CID89291061
Molecular FormulaC21H16F2N2O7S
Molecular Weight478.43 g/mol
Exact Mass478.06
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate
SMILESCOCOc1c2c(c(OS(=O)(=O)CF)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H16F2N2O7S/c1-30-11-31-19-16-15(18(32-33(28,29)10-22)14-3-2-8-24-17(14)19)20(26)25(21(16)27)9-12-4-6-13(23)7-5-12/h2-8H,9-11H2,1H3
InChIKeyJTQZQIIIKNVDBM-UHFFFAOYSA-N
XLogP2.79
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 52.79
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate (CID 89291061) is [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate is COCOc1c2c(c(OS(=O)(=O)CF)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate?
The InChIKey is JTQZQIIIKNVDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O7S/c1-30-11-31-19-16-15(18(32-33(28,29)10-22)14-3-2-8-24-17(14)19)20(26)25(21(16)27)9-12-4-6-13(23)7-5-12/h2-8H,9-11H2,1H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate?
[7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate has a molecular weight of 478.43 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate is sourced from PubChem (CID 89291061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).