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

C22H18Br2N2O3 — CID 40735718

IUPAC4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C22H18Br2N2O3/c23-18-14-10-15(19(18)24)17-16(14)21(28)26(22(17)29)13-8-6-11(7-9-13)20(27)25-12-4-2-1-3-5-12/h1-9,14-19H,10H2,(H,25,27)/t14-,15+,16-,17+,18-,19+
InChIKeyHSDSDSHAIYTICT-BAMLVTLESA-N
MW518.21 g/mol
LogP4.22
Rot. Bonds3

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

4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide (PubChem CID 40735718) has the molecular formula C22H18Br2N2O3 and a molecular weight of 518.21 g/mol. Its IUPAC name is 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
PubChem CID40735718
Molecular FormulaC22H18Br2N2O3
Molecular Weight518.21 g/mol
Exact Mass515.97
IUPAC Name4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C22H18Br2N2O3/c23-18-14-10-15(19(18)24)17-16(14)21(28)26(22(17)29)13-8-6-11(7-9-13)20(27)25-12-4-2-1-3-5-12/h1-9,14-19H,10H2,(H,25,27)/t14-,15+,16-,17+,18-,19+
InChIKeyHSDSDSHAIYTICT-BAMLVTLESA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.21
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 98164622
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide
CID 124765876
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
4-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)benzamide
CID 98279390
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120673
benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3119360

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide?
The IUPAC name of 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide (CID 40735718) is 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide?
The canonical SMILES for 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide?
The InChIKey is HSDSDSHAIYTICT-BAMLVTLESA-N. The full InChI is InChI=1S/C22H18Br2N2O3/c23-18-14-10-15(19(18)24)17-16(14)21(28)26(22(17)29)13-8-6-11(7-9-13)20(27)25-12-4-2-1-3-5-12/h1-9,14-19H,10H2,(H,25,27)/t14-,15+,16-,17+,18-,19+.
What are the key properties of 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide?
4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide has a molecular weight of 518.21 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide is sourced from PubChem (CID 40735718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).