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

C22H16ClF2N5O4 — CID 72946560

IUPAC13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-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(c3ccc(Cl)cn3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C22H16ClF2N5O4/c1-33-13-6-14(34-2)18(25)20(17(13)24)29-9-10-7-27-21-12(5-16(31)28-21)19(10)30(22(29)32)15-4-3-11(23)8-26-15/h3-4,6-8H,5,9H2,1-2H3,(H,27,28,31)
InChIKeyCSQFYFINGHEYGG-UHFFFAOYSA-N
MW487.85 g/mol
LogP4.20
Rot. Bonds4

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

13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (PubChem CID 72946560) has the molecular formula C22H16ClF2N5O4 and a molecular weight of 487.85 g/mol. Its IUPAC name is 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione.

Molecular Properties

Compound Name13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
PubChem CID72946560
Molecular FormulaC22H16ClF2N5O4
Molecular Weight487.85 g/mol
Exact Mass487.09
IUPAC Name13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-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(c3ccc(Cl)cn3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C22H16ClF2N5O4/c1-33-13-6-14(34-2)18(25)20(17(13)24)29-9-10-7-27-21-12(5-16(31)28-21)19(10)30(22(29)32)15-4-3-11(23)8-26-15/h3-4,6-8H,5,9H2,1-2H3,(H,27,28,31)
InChIKeyCSQFYFINGHEYGG-UHFFFAOYSA-N
XLogP4.20
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.85
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-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 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The IUPAC name of 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (CID 72946560) is 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione.
What is the SMILES notation for 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The canonical SMILES for 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-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(c3ccc(Cl)cn3)C2=O)CC(=O)N4)c1F.
What is the InChIKey of 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The InChIKey is CSQFYFINGHEYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O4/c1-33-13-6-14(34-2)18(25)20(17(13)24)29-9-10-7-27-21-12(5-16(31)28-21)19(10)30(22(29)32)15-4-3-11(23)8-26-15/h3-4,6-8H,5,9H2,1-2H3,(H,27,28,31).
What are the key properties of 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione has a molecular weight of 487.85 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(5-chloro-2-pyridinyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is sourced from PubChem (CID 72946560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).