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

C18H16N2O4 — CID 136818045

IUPAC(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(O)cc1O
InChIInChI=1S/C18H16N2O4/c21-9-2-1-8(14(22)5-9)7-19-20-17(23)15-10-3-4-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,21-22H,6H2/b19-7-/t10-,11-,12-,13+,15+,16+/m1/s1
InChIKeySARFGFVEVQWMID-QYKBXELTSA-N
MW324.34 g/mol
LogP1.48
Rot. Bonds2

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

(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 136818045) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID136818045
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(O)cc1O
InChIInChI=1S/C18H16N2O4/c21-9-2-1-8(14(22)5-9)7-19-20-17(23)15-10-3-4-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,21-22H,6H2/b19-7-/t10-,11-,12-,13+,15+,16+/m1/s1
InChIKeySARFGFVEVQWMID-QYKBXELTSA-N
XLogP1.48
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137068714
(1S,2S,6S,7R)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135910573
(1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097474
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097464
(1R,2S,6R,7R,8R,10S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818015
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097461
(1R,2R,6R,7R,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818017
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097462
(1R,2S,6S,7R,8S,10S)-4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136676456
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137138030
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763293
(1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137140494

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 136818045) is (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(O)cc1O.
What is the InChIKey of (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is SARFGFVEVQWMID-QYKBXELTSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-9-2-1-8(14(22)5-9)7-19-20-17(23)15-10-3-4-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,21-22H,6H2/b19-7-/t10-,11-,12-,13+,15+,16+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 324.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 136818045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).