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

C26H23ClN2O4 — CID 124713607

IUPAC4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O4/c1-33-17-8-6-16(7-9-17)28(24(30)14-2-4-15(27)5-3-14)13-29-25(31)22-18-10-11-19(21-12-20(18)21)23(22)26(29)32/h2-11,18-23H,12-13H2,1H3/t18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyFVXXWBXYTCBORZ-RCTKEMKKSA-N
MW462.93 g/mol
LogP4.01
Rot. Bonds5

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

4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 124713607) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide
PubChem CID124713607
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O4/c1-33-17-8-6-16(7-9-17)28(24(30)14-2-4-15(27)5-3-14)13-29-25(31)22-18-10-11-19(21-12-20(18)21)23(22)26(29)32/h2-11,18-23H,12-13H2,1H3/t18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyFVXXWBXYTCBORZ-RCTKEMKKSA-N
XLogP4.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-chloro-N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 100807931
3,4-dichloro-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 124716881
N-(4-chlorophenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide
CID 19646297
N-(4-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]acetamide
CID 98106069
4-chloro-N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)benzamide
CID 100807967
2-chloro-N-(4-chlorophenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 19646291
N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(4-methylphenyl)benzamide
CID 100807917
N-[[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(4-methylphenyl)benzamide
CID 100807918
N-(4-bromophenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide
CID 19646380
4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 19646477
N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide
CID 19646440
N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
CID 100807946

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide (CID 124713607) is 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is FVXXWBXYTCBORZ-RCTKEMKKSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-33-17-8-6-16(7-9-17)28(24(30)14-2-4-15(27)5-3-14)13-29-25(31)22-18-10-11-19(21-12-20(18)21)23(22)26(29)32/h2-11,18-23H,12-13H2,1H3/t18-,19-,20-,21-,22-,23+/m0/s1.
What are the key properties of 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide?
4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 462.93 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 124713607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).