4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile

C19H15N3O2 — CID 100802689

IUPAC4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1
InChIInChI=1S/C19H15N3O2/c20-8-10-1-3-11(4-2-10)9-21-22-18(23)16-12-5-6-13(15-7-14(12)15)17(16)19(22)24/h1-6,9,12-17H,7H2/b21-9-/t12-,13-,14-,15+,16-,17-/m1/s1
InChIKeyOAMIMFSANFVIFG-XRBLZFDJSA-N
MW317.35 g/mol
LogP1.95
Rot. Bonds2

About 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile

4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile (PubChem CID 100802689) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
PubChem CID100802689
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1
InChIInChI=1S/C19H15N3O2/c20-8-10-1-3-11(4-2-10)9-21-22-18(23)16-12-5-6-13(15-7-14(12)15)17(16)19(22)24/h1-6,9,12-17H,7H2/b21-9-/t12-,13-,14-,15+,16-,17-/m1/s1
InChIKeyOAMIMFSANFVIFG-XRBLZFDJSA-N
XLogP1.95
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile with MolForge

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Related Compounds

4-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
CID 124763473
4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]benzonitrile
CID 3900025
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072416
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-chlorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072319
(1R,2S,6S,7R,8S,10S)-4-[(Z)-(4-fluorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078584
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072417
(1R,2S,6R,7R,8S,10S)-4-[(E)-(4-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072241
(1S,2R,6R,7S,8S,10R)-4-[(4-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124753408
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078501
(1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 22525555
(1R,2S,6S,7S,8S,10S)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98360589
2-[[4-[(E)-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 98081348

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile (CID 100802689) is 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile is N#Cc1ccc(/C=N\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-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile?
The InChIKey is OAMIMFSANFVIFG-XRBLZFDJSA-N. The full InChI is InChI=1S/C19H15N3O2/c20-8-10-1-3-11(4-2-10)9-21-22-18(23)16-12-5-6-13(15-7-14(12)15)17(16)19(22)24/h1-6,9,12-17H,7H2/b21-9-/t12-,13-,14-,15+,16-,17-/m1/s1.
What are the key properties of 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile?
4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile has a molecular weight of 317.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 100802689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).