(2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine

C22H17N3O2 — CID 142047620

IUPAC(2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine
SMILESNC1=CC(c2ccc3c(c2)OCO3)=CC2=NC(c3ccccc3)=NC3C2[C@@H]13
InChIInChI=1S/C22H17N3O2/c23-15-8-14(13-6-7-17-18(10-13)27-11-26-17)9-16-20-19(15)21(20)25-22(24-16)12-4-2-1-3-5-12/h1-10,19-21H,11,23H2/t19-,20?,21?/m1/s1
InChIKeyXOGYAXOMICIUCI-QNGMFEMESA-N
MW355.40 g/mol
LogP3.17
Rot. Bonds2

About (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine

(2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine (PubChem CID 142047620) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine.

Molecular Properties

Compound Name(2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine
PubChem CID142047620
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name(2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine
SMILESNC1=CC(c2ccc3c(c2)OCO3)=CC2=NC(c3ccccc3)=NC3C2[C@@H]13
InChIInChI=1S/C22H17N3O2/c23-15-8-14(13-6-7-17-18(10-13)27-11-26-17)9-16-20-19(15)21(20)25-22(24-16)12-4-2-1-3-5-12/h1-10,19-21H,11,23H2/t19-,20?,21?/m1/s1
InChIKeyXOGYAXOMICIUCI-QNGMFEMESA-N
XLogP3.17
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine?
The IUPAC name of (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine (CID 142047620) is (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine.
What is the SMILES notation for (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine?
The canonical SMILES for (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine is NC1=CC(c2ccc3c(c2)OCO3)=CC2=NC(c3ccccc3)=NC3C2[C@@H]13.
What is the InChIKey of (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine?
The InChIKey is XOGYAXOMICIUCI-QNGMFEMESA-N. The full InChI is InChI=1S/C22H17N3O2/c23-15-8-14(13-6-7-17-18(10-13)27-11-26-17)9-16-20-19(15)21(20)25-22(24-16)12-4-2-1-3-5-12/h1-10,19-21H,11,23H2/t19-,20?,21?/m1/s1.
What are the key properties of (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine?
(2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine has a molecular weight of 355.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine is sourced from PubChem (CID 142047620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).