11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one

C24H26F2N5O4+ — CID 164890182

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one
SMILESCCn1c(=O)n(-c2c(F)c(OC)cc(OC)c2F)cc2c[nH+]c3nc(CN4CCOCC4)cc3c21
InChIInChI=1S/C24H25F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-12H,4-8,13H2,1-3H3/p+1
InChIKeyZVCWUIIEIJADHK-UHFFFAOYSA-O
MW486.50 g/mol
LogP2.30
Rot. Bonds6

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one (PubChem CID 164890182) has the molecular formula C24H26F2N5O4+ and a molecular weight of 486.50 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one
PubChem CID164890182
Molecular FormulaC24H26F2N5O4+
Molecular Weight486.50 g/mol
Exact Mass486.19
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one
SMILESCCn1c(=O)n(-c2c(F)c(OC)cc(OC)c2F)cc2c[nH+]c3nc(CN4CCOCC4)cc3c21
InChIInChI=1S/C24H25F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-12H,4-8,13H2,1-3H3/p+1
InChIKeyZVCWUIIEIJADHK-UHFFFAOYSA-O
XLogP2.30
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-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-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one (CID 164890182) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one is CCn1c(=O)n(-c2c(F)c(OC)cc(OC)c2F)cc2c[nH+]c3nc(CN4CCOCC4)cc3c21.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one?
The InChIKey is ZVCWUIIEIJADHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-12H,4-8,13H2,1-3H3/p+1.
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one has a molecular weight of 486.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,11,13-triaza-7-azoniatricyclo[7.4.0.02,6]trideca-1,3,5,7,9-pentaen-12-one is sourced from PubChem (CID 164890182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).