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

C20H21BrN2O2 — CID 100807539

IUPAC(1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cc(NCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc(C)c1Br
InChIInChI=1S/C20H21BrN2O2/c1-9-5-11(6-10(2)18(9)21)22-8-23-19(24)16-12-3-4-13(15-7-14(12)15)17(16)20(23)25/h3-6,12-17,22H,7-8H2,1-2H3/t12-,13-,14-,15+,16+,17-/m1/s1
InChIKeyADAGSCDZPVUSQZ-ZBURPKILSA-N
MW401.30 g/mol
LogP3.49
Rot. Bonds3

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

(1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 100807539) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID100807539
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name(1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cc(NCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc(C)c1Br
InChIInChI=1S/C20H21BrN2O2/c1-9-5-11(6-10(2)18(9)21)22-8-23-19(24)16-12-3-4-13(15-7-14(12)15)17(16)20(23)25/h3-6,12-17,22H,7-8H2,1-2H3/t12-,13-,14-,15+,16+,17-/m1/s1
InChIKeyADAGSCDZPVUSQZ-ZBURPKILSA-N
XLogP3.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.49
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

(1S,2R,6R,7S,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712339
(1R,2R,6S,7R,8R,10R)-4-[(3,4-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99942118
(1R,2R,6R,7R,8R,10R)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99942225
(1S,2R,6S,7S,8R,10S)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713998
(1R,2R,6S,7R,8R,10S)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726527
(1S,2R,6S,7S,8R,10R)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713999
(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
(1S,2R,6R,7S,8R,10R)-4-[(4-fluoroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124721010
(1R,2S,6S,7R,8S,10S)-4-[(4-fluoroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98106035
(1S,2R,6S,7R,8S,10S)-4-[(4-methoxyanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98106060
(1R,2S,6S,7R,8R,10R)-4-[(3-chloroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99942096
(1R,2S,6R,7R,8S,10R)-4-[(3-chloroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100807485

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 100807539) is (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1cc(NCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc(C)c1Br.
What is the InChIKey of (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ADAGSCDZPVUSQZ-ZBURPKILSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-9-5-11(6-10(2)18(9)21)22-8-23-19(24)16-12-3-4-13(15-7-14(12)15)17(16)20(23)25/h3-6,12-17,22H,7-8H2,1-2H3/t12-,13-,14-,15+,16+,17-/m1/s1.
What are the key properties of (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 401.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,8S,10R)-4-[(4-bromo-3,5-dimethylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 100807539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).