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

C18H16F2N4O4 — CID 86705611

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-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(C)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C18H16F2N4O4/c1-23-15-8(6-21-17-9(15)4-12(25)22-17)7-24(18(23)26)16-13(19)10(27-2)5-11(28-3)14(16)20/h5-6H,4,7H2,1-3H3,(H,21,22,25)
InChIKeyYPQHVWLVVJREBV-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.45
Rot. Bonds3

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-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-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (PubChem CID 86705611) has the molecular formula C18H16F2N4O4 and a molecular weight of 390.35 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-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-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
PubChem CID86705611
Molecular FormulaC18H16F2N4O4
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-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(C)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C18H16F2N4O4/c1-23-15-8(6-21-17-9(15)4-12(25)22-17)7-24(18(23)26)16-13(19)10(27-2)5-11(28-3)14(16)20/h5-6H,4,7H2,1-3H3,(H,21,22,25)
InChIKeyYPQHVWLVVJREBV-UHFFFAOYSA-N
XLogP2.45
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10131667, Example 33
CID 72946003
US10131667, Example 59
CID 86705643
US10131667, Example 45
CID 72946375
US10131667, Example 77
CID 72947402
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 49
CID 86705636
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-methyl-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-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (CID 86705611) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-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-methyl-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-methyl-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(C)C2=O)CC(=O)N4)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The InChIKey is YPQHVWLVVJREBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O4/c1-23-15-8(6-21-17-9(15)4-12(25)22-17)7-24(18(23)26)16-13(19)10(27-2)5-11(28-3)14(16)20/h5-6H,4,7H2,1-3H3,(H,21,22,25).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-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-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione has a molecular weight of 390.35 g/mol, XLogP of 2.45, 3 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-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is sourced from PubChem (CID 86705611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).