(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

C19H20Br2N2O4 — CID 124713565

IUPAC(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
SMILESCOc1ccccc1NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C19H20Br2N2O4/c1-8(17(24)22-11-5-3-4-6-12(11)27-2)23-18(25)13-9-7-10(14(13)19(23)26)16(21)15(9)20/h3-6,8-10,13-16H,7H2,1-2H3,(H,22,24)/t8-,9+,10+,13-,14+,15-,16+/m0/s1
InChIKeyFTMTXESUGBVYCA-YFTGRYEESA-N
MW500.19 g/mol
LogP2.80
Rot. Bonds4

About (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

(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 (PubChem CID 124713565) has the molecular formula C19H20Br2N2O4 and a molecular weight of 500.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124713565
Molecular FormulaC19H20Br2N2O4
Molecular Weight500.19 g/mol
Exact Mass497.98
IUPAC Name(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
SMILESCOc1ccccc1NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C19H20Br2N2O4/c1-8(17(24)22-11-5-3-4-6-12(11)27-2)23-18(25)13-9-7-10(14(13)19(23)26)16(21)15(9)20/h3-6,8-10,13-16H,7H2,1-2H3,(H,22,24)/t8-,9+,10+,13-,14+,15-,16+/m0/s1
InChIKeyFTMTXESUGBVYCA-YFTGRYEESA-N
XLogP2.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.19
LogP ≤ 52.80
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-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 98277766
(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-(2-methoxyphenyl)-3-phenylpropanamide
CID 98330585
(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
(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
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124719960
(2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 100807264
(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)-N-(4-acetylphenyl)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98292646
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide
CID 3458238
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 98305269

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1NC(=O)[C@H](C)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 (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?
The InChIKey is FTMTXESUGBVYCA-YFTGRYEESA-N. The full InChI is InChI=1S/C19H20Br2N2O4/c1-8(17(24)22-11-5-3-4-6-12(11)27-2)23-18(25)13-9-7-10(14(13)19(23)26)16(21)15(9)20/h3-6,8-10,13-16H,7H2,1-2H3,(H,22,24)/t8-,9+,10+,13-,14+,15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.19 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124713565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).