11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione

C23H19F2N5O4 — CID 72947404

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(Cc3ccccn3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C23H19F2N5O4/c1-33-15-8-16(34-2)19(25)21(18(15)24)29-10-12-9-27-22-14(7-17(31)28-22)20(12)30(23(29)32)11-13-5-3-4-6-26-13/h3-6,8-9H,7,10-11H2,1-2H3,(H,27,28,31)
InChIKeyPCLUIIRLSVLANK-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.41
Rot. Bonds5

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (PubChem CID 72947404) has the molecular formula C23H19F2N5O4 and a molecular weight of 467.43 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
PubChem CID72947404
Molecular FormulaC23H19F2N5O4
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(Cc3ccccn3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C23H19F2N5O4/c1-33-15-8-16(34-2)19(25)21(18(15)24)29-10-12-9-27-22-14(7-17(31)28-22)20(12)30(23(29)32)11-13-5-3-4-6-26-13/h3-6,8-9H,7,10-11H2,1-2H3,(H,27,28,31)
InChIKeyPCLUIIRLSVLANK-UHFFFAOYSA-N
XLogP3.41
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (CID 72947404) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(Cc3ccccn3)C2=O)CC(=O)N4)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The InChIKey is PCLUIIRLSVLANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4/c1-33-15-8-16(34-2)19(25)21(18(15)24)29-10-12-9-27-22-14(7-17(31)28-22)20(12)30(23(29)32)11-13-5-3-4-6-26-13/h3-6,8-9H,7,10-11H2,1-2H3,(H,27,28,31).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione has a molecular weight of 467.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(pyridin-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is sourced from PubChem (CID 72947404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).