11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide

C21H22FN5O4 — CID 72946188

IUPAC11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)N(C)C)cc4c3N(C)C2=O)c1
InChIInChI=1S/C21H22FN5O4/c1-25(2)20(28)14-8-13-18-11(9-23-19(13)24-14)10-27(21(29)26(18)3)15-6-12(30-4)7-16(31-5)17(15)22/h6-9H,10H2,1-5H3,(H,23,24)
InChIKeyGUBIVVUZLAZIMQ-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.00
Rot. Bonds4

About 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide

11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide (PubChem CID 72946188) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide
PubChem CID72946188
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)N(C)C)cc4c3N(C)C2=O)c1
InChIInChI=1S/C21H22FN5O4/c1-25(2)20(28)14-8-13-18-11(9-23-19(13)24-14)10-27(21(29)26(18)3)15-6-12(30-4)7-16(31-5)17(15)22/h6-9H,10H2,1-5H3,(H,23,24)
InChIKeyGUBIVVUZLAZIMQ-UHFFFAOYSA-N
XLogP3.00
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide?
The IUPAC name of 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide (CID 72946188) is 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide.
What is the SMILES notation for 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide?
The canonical SMILES for 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)N(C)C)cc4c3N(C)C2=O)c1.
What is the InChIKey of 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide?
The InChIKey is GUBIVVUZLAZIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-25(2)20(28)14-8-13-18-11(9-23-19(13)24-14)10-27(21(29)26(18)3)15-6-12(30-4)7-16(31-5)17(15)22/h6-9H,10H2,1-5H3,(H,23,24).
What are the key properties of 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide?
11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluoro-3,5-dimethoxyphenyl)-N,N,13-trimethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxamide is sourced from PubChem (CID 72946188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).