3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide

C19H23BrN2O4 — CID 69048033

IUPAC3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide
SMILESCC(CCNC(=O)c1cccc(Br)c1)CC(=O)N1CCC2OCC(=O)C21
InChIInChI=1S/C19H23BrN2O4/c1-12(5-7-21-19(25)13-3-2-4-14(20)10-13)9-17(24)22-8-6-16-18(22)15(23)11-26-16/h2-4,10,12,16,18H,5-9,11H2,1H3,(H,21,25)
InChIKeyKAHLZJYFTTXUMX-UHFFFAOYSA-N
MW423.31 g/mol
LogP2.16
Rot. Bonds6

About 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide

3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide (PubChem CID 69048033) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide
PubChem CID69048033
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide
SMILESCC(CCNC(=O)c1cccc(Br)c1)CC(=O)N1CCC2OCC(=O)C21
InChIInChI=1S/C19H23BrN2O4/c1-12(5-7-21-19(25)13-3-2-4-14(20)10-13)9-17(24)22-8-6-16-18(22)15(23)11-26-16/h2-4,10,12,16,18H,5-9,11H2,1H3,(H,21,25)
InChIKeyKAHLZJYFTTXUMX-UHFFFAOYSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]-2-phenylacetamide
CID 69049697
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
CID 142154198
3-bromo-N-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 115966188
3-bromo-N-(5-chloro-4-methylpentyl)benzamide
CID 106157091
3-bromo-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
CID 47035917
3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 106671871
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
3-bromo-N-dodecylbenzamide
CID 603918
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide?
The IUPAC name of 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide (CID 69048033) is 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide is CC(CCNC(=O)c1cccc(Br)c1)CC(=O)N1CCC2OCC(=O)C21.
What is the InChIKey of 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide?
The InChIKey is KAHLZJYFTTXUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-12(5-7-21-19(25)13-3-2-4-14(20)10-13)9-17(24)22-8-6-16-18(22)15(23)11-26-16/h2-4,10,12,16,18H,5-9,11H2,1H3,(H,21,25).
What are the key properties of 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide?
3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide has a molecular weight of 423.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-methyl-5-oxo-5-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentyl]benzamide is sourced from PubChem (CID 69048033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).