4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide

C21H22Br2N2O4 — CID 3343025

IUPAC4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C21H22Br2N2O4/c22-17-13-8-14(18(17)23)16-15(13)20(27)25(21(16)28)11-5-3-10(4-6-11)19(26)24-9-12-2-1-7-29-12/h3-6,12-18H,1-2,7-9H2,(H,24,26)
InChIKeyUTWBUOTXVVOIPF-UHFFFAOYSA-N
MW526.23 g/mol
LogP2.88
Rot. Bonds4

About 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide

4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3343025) has the molecular formula C21H22Br2N2O4 and a molecular weight of 526.23 g/mol. Its IUPAC name is 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3343025
Molecular FormulaC21H22Br2N2O4
Molecular Weight526.23 g/mol
Exact Mass523.99
IUPAC Name4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C21H22Br2N2O4/c22-17-13-8-14(18(17)23)16-15(13)20(27)25(21(16)28)11-5-3-10(4-6-11)19(26)24-9-12-2-1-7-29-12/h3-6,12-18H,1-2,7-9H2,(H,24,26)
InChIKeyUTWBUOTXVVOIPF-UHFFFAOYSA-N
XLogP2.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40735757
3-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98164618
4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6554962
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6552529
3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124720742
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
(2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 124722386
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 98142855
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124715554
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98124703
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764

Frequently Asked Questions

What is the IUPAC name of 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 3343025) is 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1.
What is the InChIKey of 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is UTWBUOTXVVOIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N2O4/c22-17-13-8-14(18(17)23)16-15(13)20(27)25(21(16)28)11-5-3-10(4-6-11)19(26)24-9-12-2-1-7-29-12/h3-6,12-18H,1-2,7-9H2,(H,24,26).
What are the key properties of 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide?
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 526.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3343025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).