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

C18H15NO4 — CID 99721084

IUPAC(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-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)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO4/c20-17-15-9-2-3-10(12-6-11(9)12)16(15)18(21)19(17)8-1-4-13-14(5-8)23-7-22-13/h1-5,9-12,15-16H,6-7H2/t9-,10-,11-,12+,15-,16-/m1/s1
InChIKeyYYWXQLYAGFRUQP-HKBMDRHJSA-N
MW309.32 g/mol
LogP1.97
Rot. Bonds1

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

(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 99721084) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID99721084
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-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)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO4/c20-17-15-9-2-3-10(12-6-11(9)12)16(15)18(21)19(17)8-1-4-13-14(5-8)23-7-22-13/h1-5,9-12,15-16H,6-7H2/t9-,10-,11-,12+,15-,16-/m1/s1
InChIKeyYYWXQLYAGFRUQP-HKBMDRHJSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.97
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 (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 99721084) is (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-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)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is YYWXQLYAGFRUQP-HKBMDRHJSA-N. The full InChI is InChI=1S/C18H15NO4/c20-17-15-9-2-3-10(12-6-11(9)12)16(15)18(21)19(17)8-1-4-13-14(5-8)23-7-22-13/h1-5,9-12,15-16H,6-7H2/t9-,10-,11-,12+,15-,16-/m1/s1.
What are the key properties of (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 309.32 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 99721084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).