N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate

C18H18N2O5 — CID 142759667

IUPACN-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate
SMILESO.O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccccc1O
InChIInChI=1S/C18H16N2O4.H2O/c21-13-4-2-1-3-10(13)16(22)19-20-17(23)14-8-5-6-9(12-7-11(8)12)15(14)18(20)24;/h1-6,8-9,11-12,14-15,21H,7H2,(H,19,22);1H2
InChIKeyQJGJJLNTVIVLCA-UHFFFAOYSA-N
MW342.35 g/mol
LogP0.27
Rot. Bonds2

About N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate

N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate (PubChem CID 142759667) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate.

Molecular Properties

Compound NameN-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate
PubChem CID142759667
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate
SMILESO.O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccccc1O
InChIInChI=1S/C18H16N2O4.H2O/c21-13-4-2-1-3-10(13)16(22)19-20-17(23)14-8-5-6-9(12-7-11(8)12)15(14)18(20)24;/h1-6,8-9,11-12,14-15,21H,7H2,(H,19,22);1H2
InChIKeyQJGJJLNTVIVLCA-UHFFFAOYSA-N
XLogP0.27
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)pyridine-2-carboxamide
CID 66677185
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-cyano-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11232864
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
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
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,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]pyridine-3-carboxamide
CID 98051227
3-chloro-N-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 99720978
3-chloro-N-[(6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 129016583
N-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]pyridine-3-carboxamide
CID 124754934

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate?
The IUPAC name of N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate (CID 142759667) is N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate.
What is the SMILES notation for N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate?
The canonical SMILES for N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate is O.O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccccc1O.
What is the InChIKey of N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate?
The InChIKey is QJGJJLNTVIVLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4.H2O/c21-13-4-2-1-3-10(13)16(22)19-20-17(23)14-8-5-6-9(12-7-11(8)12)15(14)18(20)24;/h1-6,8-9,11-12,14-15,21H,7H2,(H,19,22);1H2.
What are the key properties of N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate?
N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate has a molecular weight of 342.35 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-2-hydroxybenzamide;hydrate is sourced from PubChem (CID 142759667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).