[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate

C21H16FN3O5 — CID 10047105

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H16FN3O5/c1-24(2)21(29)30-18-13-4-3-9-23-16(13)17(26)14-15(18)20(28)25(19(14)27)10-11-5-7-12(22)8-6-11/h3-9,26H,10H2,1-2H3
InChIKeyLECMSGCIFVVUCD-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.94
Rot. Bonds3

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

[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate (PubChem CID 10047105) has the molecular formula C21H16FN3O5 and a molecular weight of 409.37 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
PubChem CID10047105
Molecular FormulaC21H16FN3O5
Molecular Weight409.37 g/mol
Exact Mass409.11
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H16FN3O5/c1-24(2)21(29)30-18-13-4-3-9-23-16(13)17(26)14-15(18)20(28)25(19(14)27)10-11-5-7-12(22)8-6-11/h3-9,26H,10H2,1-2H3
InChIKeyLECMSGCIFVVUCD-UHFFFAOYSA-N
XLogP2.94
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate (CID 10047105) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate?
The InChIKey is LECMSGCIFVVUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5/c1-24(2)21(29)30-18-13-4-3-9-23-16(13)17(26)14-15(18)20(28)25(19(14)27)10-11-5-7-12(22)8-6-11/h3-9,26H,10H2,1-2H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate has a molecular weight of 409.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 10047105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).