N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

C21H19BrF2N2O4 — CID 55889958

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(NC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H19BrF2N2O4/c1-11(14-8-18-19(9-15(14)22)30-5-4-29-18)25-21(28)12-6-20(27)26(10-12)17-3-2-13(23)7-16(17)24/h2-3,7-9,11-12H,4-6,10H2,1H3,(H,25,28)
InChIKeyRBKYNKMTMXNSQH-UHFFFAOYSA-N
MW481.29 g/mol
LogP3.73
Rot. Bonds4

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55889958) has the molecular formula C21H19BrF2N2O4 and a molecular weight of 481.29 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55889958
Molecular FormulaC21H19BrF2N2O4
Molecular Weight481.29 g/mol
Exact Mass480.05
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(NC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H19BrF2N2O4/c1-11(14-8-18-19(9-15(14)22)30-5-4-29-18)25-21(28)12-6-20(27)26(10-12)17-3-2-13(23)7-16(17)24/h2-3,7-9,11-12H,4-6,10H2,1H3,(H,25,28)
InChIKeyRBKYNKMTMXNSQH-UHFFFAOYSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693037
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
CID 55862354
1-(2,4-difluorophenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113190668
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
N-[cyano-(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 56584580
N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551
1-(2,4-difluorophenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 46404177
N-(2-amino-1-cyclohexylethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119590398
1-(2-fluorophenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 51175319
N-(2-amino-2-ethylbutyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119641520
1-(2,4-difluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113190639
1-(2-fluorophenyl)-N-[1-(furan-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43022713

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 55889958) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide is CC(NC(=O)C1CC(=O)N(c2ccc(F)cc2F)C1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RBKYNKMTMXNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O4/c1-11(14-8-18-19(9-15(14)22)30-5-4-29-18)25-21(28)12-6-20(27)26(10-12)17-3-2-13(23)7-16(17)24/h2-3,7-9,11-12H,4-6,10H2,1H3,(H,25,28).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 481.29 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55889958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).