(1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H13NO4 — CID 6542984

IUPAC(1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)OCO3)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H13NO4/c18-15-13-8-1-2-9(5-8)14(13)16(19)17(15)10-3-4-11-12(6-10)21-7-20-11/h1-4,6,8-9,13-14H,5,7H2/t8-,9+,13-,14-/m0/s1
InChIKeyDPQRPCLAEIJYJM-WAYYCVMKSA-N
MW283.28 g/mol
LogP1.73
Rot. Bonds1

About (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6542984) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6542984
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)OCO3)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H13NO4/c18-15-13-8-1-2-9(5-8)14(13)16(19)17(15)10-3-4-11-12(6-10)21-7-20-11/h1-4,6,8-9,13-14H,5,7H2/t8-,9+,13-,14-/m0/s1
InChIKeyDPQRPCLAEIJYJM-WAYYCVMKSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6542984) is (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)OCO3)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DPQRPCLAEIJYJM-WAYYCVMKSA-N. The full InChI is InChI=1S/C16H13NO4/c18-15-13-8-1-2-9(5-8)14(13)16(19)17(15)10-3-4-11-12(6-10)21-7-20-11/h1-4,6,8-9,13-14H,5,7H2/t8-,9+,13-,14-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 283.28 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6542984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).