(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide

C17H18Br2N2O4 — CID 98284944

IUPAC(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1ccco1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C17H18Br2N2O4/c1-7(15(22)20-6-8-3-2-4-25-8)21-16(23)11-9-5-10(12(11)17(21)24)14(19)13(9)18/h2-4,7,9-14H,5-6H2,1H3,(H,20,22)/t7-,9+,10+,11-,12+,13-,14+/m1/s1
InChIKeyMXVNCYMZOMBYPR-KUAJYPPNSA-N
MW474.15 g/mol
LogP2.06
Rot. Bonds4

About (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide

(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 98284944) has the molecular formula C17H18Br2N2O4 and a molecular weight of 474.15 g/mol. Its IUPAC name is (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID98284944
Molecular FormulaC17H18Br2N2O4
Molecular Weight474.15 g/mol
Exact Mass471.96
IUPAC Name(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1ccco1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C17H18Br2N2O4/c1-7(15(22)20-6-8-3-2-4-25-8)21-16(23)11-9-5-10(12(11)17(21)24)14(19)13(9)18/h2-4,7,9-14H,5-6H2,1H3,(H,20,22)/t7-,9+,10+,11-,12+,13-,14+/m1/s1
InChIKeyMXVNCYMZOMBYPR-KUAJYPPNSA-N
XLogP2.06
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.15
LogP ≤ 52.06
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

(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 98278843
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 98278844
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
(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
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 98166792
(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)propanamide
CID 98292652
(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-(4-fluorophenyl)propanamide
CID 124713104
(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831120
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
(2R)-N-benzyl-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124718458
(2S)-N-benzyl-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98278836
(2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)propanamide
CID 124713565

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide (CID 98284944) is (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide is C[C@H](C(=O)NCc1ccco1)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O.
What is the InChIKey of (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is MXVNCYMZOMBYPR-KUAJYPPNSA-N. The full InChI is InChI=1S/C17H18Br2N2O4/c1-7(15(22)20-6-8-3-2-4-25-8)21-16(23)11-9-5-10(12(11)17(21)24)14(19)13(9)18/h2-4,7,9-14H,5-6H2,1H3,(H,20,22)/t7-,9+,10+,11-,12+,13-,14+/m1/s1.
What are the key properties of (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide?
(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 474.15 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 98284944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).