(2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C23H19F2N3O4 — CID 70315813

IUPAC(2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@H](c3ccc4c(c3)OC(F)(F)O4)c3c(c4ccccc4n3C)C[C@@H]2C1=O
InChIInChI=1S/C23H19F2N3O4/c1-26-11-19(29)28-16(22(26)30)10-14-13-5-3-4-6-15(13)27(2)21(14)20(28)12-7-8-17-18(9-12)32-23(24,25)31-17/h3-9,16,20H,10-11H2,1-2H3/t16-,20-/m1/s1
InChIKeyYFEWKKGUQUXOIH-OXQOHEQNSA-N
MW439.42 g/mol
LogP2.81
Rot. Bonds1

About (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 70315813) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID70315813
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name(2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@H](c3ccc4c(c3)OC(F)(F)O4)c3c(c4ccccc4n3C)C[C@@H]2C1=O
InChIInChI=1S/C23H19F2N3O4/c1-26-11-19(29)28-16(22(26)30)10-14-13-5-3-4-6-15(13)27(2)21(14)20(28)12-7-8-17-18(9-12)32-23(24,25)31-17/h3-9,16,20H,10-11H2,1-2H3/t16-,20-/m1/s1
InChIKeyYFEWKKGUQUXOIH-OXQOHEQNSA-N
XLogP2.81
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 70315813) is (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CN1CC(=O)N2[C@H](c3ccc4c(c3)OC(F)(F)O4)c3c(c4ccccc4n3C)C[C@@H]2C1=O.
What is the InChIKey of (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is YFEWKKGUQUXOIH-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c1-26-11-19(29)28-16(22(26)30)10-14-13-5-3-4-6-15(13)27(2)21(14)20(28)12-7-8-17-18(9-12)32-23(24,25)31-17/h3-9,16,20H,10-11H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 439.42 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 70315813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).