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

C19H18F2N4O4 — CID 86705636

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)CC(=O)N3
InChIInChI=1S/C19H18F2N4O4/c1-4-24-16-9(7-22-18-10(16)5-13(26)23-18)8-25(19(24)27)17-14(20)11(28-2)6-12(29-3)15(17)21/h6-7H,4-5,8H2,1-3H3,(H,22,23,26)
InChIKeyKLJVGMZPVZAMEK-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.84
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-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-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (PubChem CID 86705636) has the molecular formula C19H18F2N4O4 and a molecular weight of 404.37 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-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-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
PubChem CID86705636
Molecular FormulaC19H18F2N4O4
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)CC(=O)N3
InChIInChI=1S/C19H18F2N4O4/c1-4-24-16-9(7-22-18-10(16)5-13(26)23-18)8-25(19(24)27)17-14(20)11(28-2)6-12(29-3)15(17)21/h6-7H,4-5,8H2,1-3H3,(H,22,23,26)
InChIKeyKLJVGMZPVZAMEK-UHFFFAOYSA-N
XLogP2.84
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10131667, Example 33
CID 72946003
US10131667, Example 59
CID 86705643
US10131667, Example 45
CID 72946375
US10131667, Example 77
CID 72947402
US10131667, Example 37
CID 86705611
3-(2,6-Difluoro-3,5-dimethoxyphenyl)-1-ethyl-1,3,4,7-tetrahydro-2H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-2-one
CID 86705635
US10131667, Example 122
CID 90030816
US10131667, Example 32
CID 90051100
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-3,3,13-trimethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
CID 164612498
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 164617269
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-ethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,1'-cyclopropane]-4,12-dione
CID 164618305
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-(2-morpholin-4-ylethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
CID 164618827

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-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-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (CID 86705636) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-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-ethyl-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-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)CC(=O)N3.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The InChIKey is KLJVGMZPVZAMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O4/c1-4-24-16-9(7-22-18-10(16)5-13(26)23-18)8-25(19(24)27)17-14(20)11(28-2)6-12(29-3)15(17)21/h6-7H,4-5,8H2,1-3H3,(H,22,23,26).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-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-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione has a molecular weight of 404.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is sourced from PubChem (CID 86705636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).