methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate

C22H19F2N3O4 — CID 59123890

IUPACmethyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)C(=O)C(N1CCCC1)=C(Nc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C22H19F2N3O4/c1-31-22(30)26-12-4-6-14-15(10-12)21(29)19(27-8-2-3-9-27)18(20(14)28)25-13-5-7-16(23)17(24)11-13/h4-7,10-11,25H,2-3,8-9H2,1H3,(H,26,30)
InChIKeyLUOSLPVRRLLWFG-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.94
Rot. Bonds4

About methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate

methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate (PubChem CID 59123890) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate
PubChem CID59123890
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Namemethyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)C(=O)C(N1CCCC1)=C(Nc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C22H19F2N3O4/c1-31-22(30)26-12-4-6-14-15(10-12)21(29)19(27-8-2-3-9-27)18(20(14)28)25-13-5-7-16(23)17(24)11-13/h4-7,10-11,25H,2-3,8-9H2,1H3,(H,26,30)
InChIKeyLUOSLPVRRLLWFG-UHFFFAOYSA-N
XLogP3.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate?
The IUPAC name of methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate (CID 59123890) is methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate is COC(=O)Nc1ccc2c(c1)C(=O)C(N1CCCC1)=C(Nc1ccc(F)c(F)c1)C2=O.
What is the InChIKey of methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate?
The InChIKey is LUOSLPVRRLLWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c1-31-22(30)26-12-4-6-14-15(10-12)21(29)19(27-8-2-3-9-27)18(20(14)28)25-13-5-7-16(23)17(24)11-13/h4-7,10-11,25H,2-3,8-9H2,1H3,(H,26,30).
What are the key properties of methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate?
methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate has a molecular weight of 427.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate is sourced from PubChem (CID 59123890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).