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

C24H25BrN2O3 — CID 98189042

IUPACN-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1
InChIInChI=1S/C24H25BrN2O3/c25-13-3-5-14(6-4-13)26-22(28)12-1-7-15(8-2-12)27-23(29)20-16-9-10-17(19-11-18(16)19)21(20)24(27)30/h3-6,9-10,12,15-21H,1-2,7-8,11H2,(H,26,28)/t12?,15?,16-,17+,18-,19-,20+,21+/m1/s1
InChIKeyVBUGPBVEQPTLFX-PNELVKNPSA-N
MW469.38 g/mol
LogP4.00
Rot. Bonds3

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

N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide (PubChem CID 98189042) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
PubChem CID98189042
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC NameN-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1
InChIInChI=1S/C24H25BrN2O3/c25-13-3-5-14(6-4-13)26-22(28)12-1-7-15(8-2-12)27-23(29)20-16-9-10-17(19-11-18(16)19)21(20)24(27)30/h3-6,9-10,12,15-21H,1-2,7-8,11H2,(H,26,28)/t12?,15?,16-,17+,18-,19-,20+,21+/m1/s1
InChIKeyVBUGPBVEQPTLFX-PNELVKNPSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.00
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)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 124714266
4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-phenylcyclohexane-1-carboxamide
CID 98157524
4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 98269760
4-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(pyridin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide
CID 124712980
ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate
CID 98166014
ethyl 4-[[4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate
CID 98166012
N-(2,3-dichlorophenyl)-4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
CID 124713960
N-(2,5-dichlorophenyl)-4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
CID 98449124
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
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
4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 98278715
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide
CID 2949656

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide (CID 98189042) is N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide is O=C(Nc1ccc(Br)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide?
The InChIKey is VBUGPBVEQPTLFX-PNELVKNPSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c25-13-3-5-14(6-4-13)26-22(28)12-1-7-15(8-2-12)27-23(29)20-16-9-10-17(19-11-18(16)19)21(20)24(27)30/h3-6,9-10,12,15-21H,1-2,7-8,11H2,(H,26,28)/t12?,15?,16-,17+,18-,19-,20+,21+/m1/s1.
What are the key properties of N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide?
N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide has a molecular weight of 469.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 98189042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).