N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide

C19H17BrN2O3 — CID 98329920

IUPACN-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c20-9-1-3-10(4-2-9)21-15(23)8-22-18(24)16-11-5-6-12(14-7-13(11)14)17(16)19(22)25/h1-6,11-14,16-17H,7-8H2,(H,21,23)/t11-,12+,13-,14-,16+,17-/m1/s1
InChIKeyUDQFCAHSZTVWRL-JDEPPNLYSA-N
MW401.26 g/mol
LogP2.44
Rot. Bonds3

About N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide

N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide (PubChem CID 98329920) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
PubChem CID98329920
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC NameN-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c20-9-1-3-10(4-2-9)21-15(23)8-22-18(24)16-11-5-6-12(14-7-13(11)14)17(16)19(22)25/h1-6,11-14,16-17H,7-8H2,(H,21,23)/t11-,12+,13-,14-,16+,17-/m1/s1
InChIKeyUDQFCAHSZTVWRL-JDEPPNLYSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide with MolForge

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Related Compounds

N-(4-bromophenyl)-3-[(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 124719293
2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-iodophenyl)acetamide
CID 23197986
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98278913
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-phenylacetamide
CID 98221654
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
N-(3,4-dichlorophenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124723099
N-(3,5-dimethylphenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124724543
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98089693
2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 23197999
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124715303
(1S,2R,6S,7S,8R,10R)-4-[(4-bromoanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712709
N-(4-bromo-2-chlorophenyl)-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 7029703

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide (CID 98329920) is N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide is O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide?
The InChIKey is UDQFCAHSZTVWRL-JDEPPNLYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c20-9-1-3-10(4-2-9)21-15(23)8-22-18(24)16-11-5-6-12(14-7-13(11)14)17(16)19(22)25/h1-6,11-14,16-17H,7-8H2,(H,21,23)/t11-,12+,13-,14-,16+,17-/m1/s1.
What are the key properties of N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide?
N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide has a molecular weight of 401.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide is sourced from PubChem (CID 98329920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).