(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H16N2O4 — CID 23307017

IUPAC(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H16N2O4/c21-17-15-11-2-3-12(5-4-11)16(15)18(22)20(17)19-8-10-1-6-13-14(7-10)24-9-23-13/h1-3,6-8,11-12,15-16H,4-5,9H2/b19-8-/t11-,12-,15-,16-/m0/s1
InChIKeyQGOQLNLJMZZGDZ-UYCCYXIRSA-N
MW324.34 g/mol
LogP1.95
Rot. Bonds2

About (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 23307017) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID23307017
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H16N2O4/c21-17-15-11-2-3-12(5-4-11)16(15)18(22)20(17)19-8-10-1-6-13-14(7-10)24-9-23-13/h1-3,6-8,11-12,15-16H,4-5,9H2/b19-8-/t11-,12-,15-,16-/m0/s1
InChIKeyQGOQLNLJMZZGDZ-UYCCYXIRSA-N
XLogP1.95
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5349519
(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98367211
(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(1S,2R,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136910538
(1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905647
(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814775
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5214394
4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4045076
(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
(1S,2R,6S,7S)-4-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136883895
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 23307017) is (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is QGOQLNLJMZZGDZ-UYCCYXIRSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-17-15-11-2-3-12(5-4-11)16(15)18(22)20(17)19-8-10-1-6-13-14(7-10)24-9-23-13/h1-3,6-8,11-12,15-16H,4-5,9H2/b19-8-/t11-,12-,15-,16-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 324.34 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 23307017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).