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

C19H18F2N4O5 — CID 164629041

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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(CCO)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C19H18F2N4O5/c1-29-11-6-12(30-2)15(21)17(14(11)20)25-8-9-7-22-18-10(5-13(27)23-18)16(9)24(3-4-26)19(25)28/h6-7,26H,3-5,8H2,1-2H3,(H,22,23,27)
InChIKeyKVWWZCOLUCFTMQ-UHFFFAOYSA-N
MW420.37 g/mol
LogP1.81
Rot. Bonds5

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (PubChem CID 164629041) has the molecular formula C19H18F2N4O5 and a molecular weight of 420.37 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione
PubChem CID164629041
Molecular FormulaC19H18F2N4O5
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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(CCO)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C19H18F2N4O5/c1-29-11-6-12(30-2)15(21)17(14(11)20)25-8-9-7-22-18-10(5-13(27)23-18)16(9)24(3-4-26)19(25)28/h6-7,26H,3-5,8H2,1-2H3,(H,22,23,27)
InChIKeyKVWWZCOLUCFTMQ-UHFFFAOYSA-N
XLogP1.81
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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 59
CID 86705643
US10131667, Example 44
CID 72946374
US10131667, Example 74
CID 72947180
US10131667, Example 77
CID 72947402
US10131667, Example 37
CID 86705611
US10131667, Example 49
CID 86705636
US10131667, Example 122
CID 90030816
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-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
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-1',13-dimethylspiro[5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-3,4'-piperidine]-4,12-dione
CID 164624773
US10131667, Example 81
CID 72946560

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione (CID 164629041) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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(CCO)C2=O)CC(=O)N4)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione?
The InChIKey is KVWWZCOLUCFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O5/c1-29-11-6-12(30-2)15(21)17(14(11)20)25-8-9-7-22-18-10(5-13(27)23-18)16(9)24(3-4-26)19(25)28/h6-7,26H,3-5,8H2,1-2H3,(H,22,23,27).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-hydroxyethyl)-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-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione has a molecular weight of 420.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 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-(2-hydroxyethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8-triene-4,12-dione is sourced from PubChem (CID 164629041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).