(1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C18H15BrClNO2 — CID 124717380

IUPAC(1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cc(Br)c(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C18H15BrClNO2/c1-7-4-12(19)13(20)6-14(7)21-17(22)15-8-2-3-9(11-5-10(8)11)16(15)18(21)23/h2-4,6,8-11,15-16H,5H2,1H3/t8-,9-,10-,11+,15-,16+/m0/s1
InChIKeyWPSWDMMKYOOJAJ-FBWMKEJHSA-N
MW392.68 g/mol
LogP3.97
Rot. Bonds1

About (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124717380) has the molecular formula C18H15BrClNO2 and a molecular weight of 392.68 g/mol. Its IUPAC name is (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124717380
Molecular FormulaC18H15BrClNO2
Molecular Weight392.68 g/mol
Exact Mass391.00
IUPAC Name(1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cc(Br)c(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C18H15BrClNO2/c1-7-4-12(19)13(20)6-14(7)21-17(22)15-8-2-3-9(11-5-10(8)11)16(15)18(21)23/h2-4,6,8-11,15-16H,5H2,1H3/t8-,9-,10-,11+,15-,16+/m0/s1
InChIKeyWPSWDMMKYOOJAJ-FBWMKEJHSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7S,8R,10S)-4-(2,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716234
2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2930704
(1R,2R,6R,7R,8S,10R)-4-(4-bromo-2,6-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100808275
N-(4-bromo-5-chloro-2-methylphenyl)-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 98322263
(2S)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279963
N-(4-bromo-5-chloro-2-methylphenyl)-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 98279793
(1S,2S,6R,7R,8S,10R)-4-(2,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153874
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
N-(4-bromo-5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279797
(1R,2R,6R,7R,8S,10R)-4-(3,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99723681
4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2912361
(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99732135

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124717380) is (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1cc(Br)c(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is WPSWDMMKYOOJAJ-FBWMKEJHSA-N. The full InChI is InChI=1S/C18H15BrClNO2/c1-7-4-12(19)13(20)6-14(7)21-17(22)15-8-2-3-9(11-5-10(8)11)16(15)18(21)23/h2-4,6,8-11,15-16H,5H2,1H3/t8-,9-,10-,11+,15-,16+/m0/s1.
What are the key properties of (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 392.68 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8S,10R)-4-(4-bromo-5-chloro-2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124717380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).