12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H20N4O4 — CID 87052459

IUPAC12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1COc2ccccc2O1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C24H20N4O4/c29-23-16-10-11-27(24(30)21-14-31-19-8-4-5-9-20(19)32-21)13-18(16)25-22-12-17(26-28(22)23)15-6-2-1-3-7-15/h1-9,12,21,26H,10-11,13-14H2
InChIKeyKNGREAKBMBBGKT-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.41
Rot. Bonds2

About 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052459) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052459
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1COc2ccccc2O1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C24H20N4O4/c29-23-16-10-11-27(24(30)21-14-31-19-8-4-5-9-20(19)32-21)13-18(16)25-22-12-17(26-28(22)23)15-6-2-1-3-7-15/h1-9,12,21,26H,10-11,13-14H2
InChIKeyKNGREAKBMBBGKT-UHFFFAOYSA-N
XLogP2.41
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052459) is 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(C1COc2ccccc2O1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KNGREAKBMBBGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-23-16-10-11-27(24(30)21-14-31-19-8-4-5-9-20(19)32-21)13-18(16)25-22-12-17(26-28(22)23)15-6-2-1-3-7-15/h1-9,12,21,26H,10-11,13-14H2.
What are the key properties of 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 428.45 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).