11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

C21H13N5O4 — CID 66506841

IUPAC11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESO=C1c2cnc3n[nH]c(-c4cccnc4)c3c2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H13N5O4/c27-20-13-10-23-19-17(18(24-25-19)11-2-1-5-22-9-11)16(13)21(28)26(20)12-3-4-14-15(8-12)30-7-6-29-14/h1-5,8-10H,6-7H2,(H,23,24,25)
InChIKeyIWCSVVXOUKCBMV-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.59
Rot. Bonds2

About 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 66506841) has the molecular formula C21H13N5O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID66506841
Molecular FormulaC21H13N5O4
Molecular Weight399.37 g/mol
Exact Mass399.10
IUPAC Name11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESO=C1c2cnc3n[nH]c(-c4cccnc4)c3c2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H13N5O4/c27-20-13-10-23-19-17(18(24-25-19)11-2-1-5-22-9-11)16(13)21(28)26(20)12-3-4-14-15(8-12)30-7-6-29-14/h1-5,8-10H,6-7H2,(H,23,24,25)
InChIKeyIWCSVVXOUKCBMV-UHFFFAOYSA-N
XLogP2.59
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Related Compounds

3-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506777
11-(4-methylphenyl)-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66507018
11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506961
3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506934
3-(4-methoxyphenyl)-11-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506769
3-(4-chlorophenyl)-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506895
11-(2-methoxyphenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506712
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508040
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506306
dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate
CID 66506741
11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506110
11-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506443

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (CID 66506841) is 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is O=C1c2cnc3n[nH]c(-c4cccnc4)c3c2C(=O)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is IWCSVVXOUKCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O4/c27-20-13-10-23-19-17(18(24-25-19)11-2-1-5-22-9-11)16(13)21(28)26(20)12-3-4-14-15(8-12)30-7-6-29-14/h1-5,8-10H,6-7H2,(H,23,24,25).
What are the key properties of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 399.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 66506841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).