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

C23H25F2N5O5 — CID 164618827

IUPAC11-(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
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(CCN3CCOCC3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C23H25F2N5O5/c1-33-15-10-16(34-2)19(25)21(18(15)24)30-12-13-11-26-22-14(9-17(31)27-22)20(13)29(23(30)32)4-3-28-5-7-35-8-6-28/h10-11H,3-9,12H2,1-2H3,(H,26,27,31)
InChIKeySEPMAUHVHUSELH-UHFFFAOYSA-N
MW489.48 g/mol
LogP2.15
Rot. Bonds6

About 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

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 (PubChem CID 164618827) has the molecular formula C23H25F2N5O5 and a molecular weight of 489.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID164618827
Molecular FormulaC23H25F2N5O5
Molecular Weight489.48 g/mol
Exact Mass489.18
IUPAC Name11-(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
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(CCN3CCOCC3)C2=O)CC(=O)N4)c1F
InChIInChI=1S/C23H25F2N5O5/c1-33-15-10-16(34-2)19(25)21(18(15)24)30-12-13-11-26-22-14(9-17(31)27-22)20(13)29(23(30)32)4-3-28-5-7-35-8-6-28/h10-11H,3-9,12H2,1-2H3,(H,26,27,31)
InChIKeySEPMAUHVHUSELH-UHFFFAOYSA-N
XLogP2.15
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(CCN3CCOCC3)C2=O)CC(=O)N4)c1F.
What is the InChIKey of 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?
The InChIKey is SEPMAUHVHUSELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O5/c1-33-15-10-16(34-2)19(25)21(18(15)24)30-12-13-11-26-22-14(9-17(31)27-22)20(13)29(23(30)32)4-3-28-5-7-35-8-6-28/h10-11H,3-9,12H2,1-2H3,(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 489.48 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164618827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).