11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C24H28F2N6O3 — CID 164627296

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(CCN3CCN(C)CC3)C2=O)c1F
InChIInChI=1S/C24H28F2N6O3/c1-29-6-8-30(9-7-29)10-11-31-21-15(13-28-23-16(21)4-5-27-23)14-32(24(31)33)22-19(25)17(34-2)12-18(35-3)20(22)26/h4-5,12-13H,6-11,14H2,1-3H3,(H,27,28)
InChIKeyGSQTZWUMKUAVSG-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.05
Rot. Bonds6

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 164627296) has the molecular formula C24H28F2N6O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID164627296
Molecular FormulaC24H28F2N6O3
Molecular Weight486.52 g/mol
Exact Mass486.22
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(CCN3CCN(C)CC3)C2=O)c1F
InChIInChI=1S/C24H28F2N6O3/c1-29-6-8-30(9-7-29)10-11-31-21-15(13-28-23-16(21)4-5-27-23)14-32(24(31)33)22-19(25)17(34-2)12-18(35-3)20(22)26/h4-5,12-13H,6-11,14H2,1-3H3,(H,27,28)
InChIKeyGSQTZWUMKUAVSG-UHFFFAOYSA-N
XLogP3.05
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 164627296) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(CCN3CCN(C)CC3)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is GSQTZWUMKUAVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O3/c1-29-6-8-30(9-7-29)10-11-31-21-15(13-28-23-16(21)4-5-27-23)14-32(24(31)33)22-19(25)17(34-2)12-18(35-3)20(22)26/h4-5,12-13H,6-11,14H2,1-3H3,(H,27,28).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 486.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)ethyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 164627296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).