(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H17NO4 — CID 11903024

IUPAC(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO4/c19-16-14-9-1-2-10(7-9)15(14)17(20)18(16)11-3-4-12-13(8-11)22-6-5-21-12/h3-4,8-10,14-15H,1-2,5-7H2/t9-,10+,14-,15-/m0/s1
InChIKeyDJHCEILBTIOMCI-OWLDWWDNSA-N
MW299.33 g/mol
LogP1.99
Rot. Bonds1

About (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11903024) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11903024
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO4/c19-16-14-9-1-2-10(7-9)15(14)17(20)18(16)11-3-4-12-13(8-11)22-6-5-21-12/h3-4,8-10,14-15H,1-2,5-7H2/t9-,10+,14-,15-/m0/s1
InChIKeyDJHCEILBTIOMCI-OWLDWWDNSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1R,2R,6S,7R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309432
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
(1S,2R,6R,7S)-4-[3-chloro-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715938
(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124717284
(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
4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 5094599
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119677
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 4990142
4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2932256

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11903024) is (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DJHCEILBTIOMCI-OWLDWWDNSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16-14-9-1-2-10(7-9)15(14)17(20)18(16)11-3-4-12-13(8-11)22-6-5-21-12/h3-4,8-10,14-15H,1-2,5-7H2/t9-,10+,14-,15-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 299.33 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11903024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).