4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide

C19H17BrN2O3 — CID 24999193

IUPAC4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@@H]2C3C=CC(C4CC4C3)[C@@H]2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c20-12-4-1-9(2-5-12)17(23)21-22-18(24)15-10-3-6-13(16(15)19(22)25)14-8-11(14)7-10/h1-6,10-11,13-16H,7-8H2,(H,21,23)/t10?,11?,13?,14?,15-,16+/m1/s1
InChIKeyVRWHHJWAZQSTBB-JMYUSCGZSA-N
MW401.26 g/mol
LogP2.54
Rot. Bonds2

About 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide

4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide (PubChem CID 24999193) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide
PubChem CID24999193
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide
SMILESO=C(NN1C(=O)[C@@H]2C3C=CC(C4CC4C3)[C@@H]2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c20-12-4-1-9(2-5-12)17(23)21-22-18(24)15-10-3-6-13(16(15)19(22)25)14-8-11(14)7-10/h1-6,10-11,13-16H,7-8H2,(H,21,23)/t10?,11?,13?,14?,15-,16+/m1/s1
InChIKeyVRWHHJWAZQSTBB-JMYUSCGZSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.54
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'}

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Related Compounds

4-bromo-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98119767
4-chloro-N-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 7005201
4-chloro-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11393741
4-chloro-N-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 21174208
4-chloro-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98044767
N-[(1S,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide
CID 66677717
N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-(trifluoromethyl)benzamide
CID 25101755
4-cyano-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11232864
N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
CID 23306320
N-[(1R,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]pyridine-4-carboxamide
CID 21311409
N-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methoxybenzamide
CID 124724686
N-[(1S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methoxybenzamide
CID 131841737

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide (CID 24999193) is 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide is O=C(NN1C(=O)[C@@H]2C3C=CC(C4CC4C3)[C@@H]2C1=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide?
The InChIKey is VRWHHJWAZQSTBB-JMYUSCGZSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c20-12-4-1-9(2-5-12)17(23)21-22-18(24)15-10-3-6-13(16(15)19(22)25)14-8-11(14)7-10/h1-6,10-11,13-16H,7-8H2,(H,21,23)/t10?,11?,13?,14?,15-,16+/m1/s1.
What are the key properties of 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide?
4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide has a molecular weight of 401.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide is sourced from PubChem (CID 24999193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).