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

C24H27F2N5O3 — CID 86705668

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-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]c(CC5CCNCC5)cc4c3N(C)C2=O)c1F
InChIInChI=1S/C24H27F2N5O3/c1-30-21-14(11-28-23-16(21)9-15(29-23)8-13-4-6-27-7-5-13)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11,13,27H,4-8,12H2,1-3H3,(H,28,29)
InChIKeyAIUYTJQKXJIIMJ-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.98
Rot. Bonds5

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-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-methyl-4-(piperidin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705668) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-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-methyl-4-(piperidin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705668
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-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]c(CC5CCNCC5)cc4c3N(C)C2=O)c1F
InChIInChI=1S/C24H27F2N5O3/c1-30-21-14(11-28-23-16(21)9-15(29-23)8-13-4-6-27-7-5-13)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11,13,27H,4-8,12H2,1-3H3,(H,28,29)
InChIKeyAIUYTJQKXJIIMJ-UHFFFAOYSA-N
XLogP3.98
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-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-methyl-4-(piperidin-4-ylmethyl)-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-methyl-4-(piperidin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705668) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-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-methyl-4-(piperidin-4-ylmethyl)-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-methyl-4-(piperidin-4-ylmethyl)-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]c(CC5CCNCC5)cc4c3N(C)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is AIUYTJQKXJIIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-30-21-14(11-28-23-16(21)9-15(29-23)8-13-4-6-27-7-5-13)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11,13,27H,4-8,12H2,1-3H3,(H,28,29).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-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-methyl-4-(piperidin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 471.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 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-4-(piperidin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).