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

C23H20N2O4 — CID 98284537

IUPAC4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(NCc1ccco1)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/C23H20N2O4/c26-21(24-11-14-2-1-9-29-14)12-3-5-13(6-4-12)25-22(27)19-15-7-8-16(18-10-17(15)18)20(19)23(25)28/h1-9,15-20H,10-11H2,(H,24,26)/t15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyPMCXEGKYIKKDNM-RKGSWTEASA-N
MW388.42 g/mol
LogP2.77
Rot. Bonds4

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

4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 98284537) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide
PubChem CID98284537
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(NCc1ccco1)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/C23H20N2O4/c26-21(24-11-14-2-1-9-29-14)12-3-5-13(6-4-12)25-22(27)19-15-7-8-16(18-10-17(15)18)20(19)23(25)28/h1-9,15-20H,10-11H2,(H,24,26)/t15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyPMCXEGKYIKKDNM-RKGSWTEASA-N
XLogP2.77
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(furan-2-ylmethyl)benzamide
CID 3710613
3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide
CID 6996871
2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 124536568
(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 98278843
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 98278844
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 98166792
N-(furan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 3235861
N-(furan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 53282405
N-benzyl-3-[(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 98330332
N-benzyl-3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98330331
N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23314733
4-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 27649984

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide (CID 98284537) is 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide is O=C(NCc1ccco1)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 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is PMCXEGKYIKKDNM-RKGSWTEASA-N. The full InChI is InChI=1S/C23H20N2O4/c26-21(24-11-14-2-1-9-29-14)12-3-5-13(6-4-12)25-22(27)19-15-7-8-16(18-10-17(15)18)20(19)23(25)28/h1-9,15-20H,10-11H2,(H,24,26)/t15-,16+,17-,18-,19+,20-/m1/s1.
What are the key properties of 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide?
4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 388.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 98284537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).