(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C18H15NO4 — CID 90877682

IUPAC(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc3c(c1)OC=CO3)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C18H15NO4/c20-17-15-10-1-2-11(4-3-10)16(15)18(21)19(17)12-5-6-13-14(9-12)23-8-7-22-13/h1-2,5-11,20-21H,3-4H2/t10-,11+
InChIKeyDZABKXQOFKMDMO-PHIMTYICSA-N
MW309.32 g/mol
LogP3.66
Rot. Bonds1

About (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 90877682) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID90877682
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc3c(c1)OC=CO3)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C18H15NO4/c20-17-15-10-1-2-11(4-3-10)16(15)18(21)19(17)12-5-6-13-14(9-12)23-8-7-22-13/h1-2,5-11,20-21H,3-4H2/t10-,11+
InChIKeyDZABKXQOFKMDMO-PHIMTYICSA-N
XLogP3.66
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91039165
(4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 91524408
(1S,7R)-4-naphthalen-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90761301
(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90988271
4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918591
(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91395329
4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91933166
4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90892125
(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90745792
3-(1,4-benzodioxin-6-yl)-2-methylidene-1,3-thiazolidin-4-one
CID 118542288
tricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,4-diol
CID 130033714
4-[3-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90723193

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 90877682) is (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc3c(c1)OC=CO3)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is DZABKXQOFKMDMO-PHIMTYICSA-N. The full InChI is InChI=1S/C18H15NO4/c20-17-15-10-1-2-11(4-3-10)16(15)18(21)19(17)12-5-6-13-14(9-12)23-8-7-22-13/h1-2,5-11,20-21H,3-4H2/t10-,11+.
What are the key properties of (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 309.32 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90877682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).