butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H27F4N3O3 — CID 155344131

IUPACbutyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCCCCOC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(COCC(F)F)C3
InChIInChI=1S/C19H27F4N3O3/c1-2-3-8-29-18(27)25-7-5-15-14(10-25)17-19(22,23)6-4-13(9-26(17)24-15)11-28-12-16(20)21/h13,16H,2-12H2,1H3
InChIKeyAQUWKTCAZROSOJ-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.96
Rot. Bonds7

About butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155344131) has the molecular formula C19H27F4N3O3 and a molecular weight of 421.44 g/mol. Its IUPAC name is butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Namebutyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155344131
Molecular FormulaC19H27F4N3O3
Molecular Weight421.44 g/mol
Exact Mass421.20
IUPAC Namebutyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCCCCOC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(COCC(F)F)C3
InChIInChI=1S/C19H27F4N3O3/c1-2-3-8-29-18(27)25-7-5-15-14(10-25)17-19(22,23)6-4-13(9-26(17)24-15)11-28-12-16(20)21/h13,16H,2-12H2,1H3
InChIKeyAQUWKTCAZROSOJ-UHFFFAOYSA-N
XLogP3.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155344131) is butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CCCCOC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(COCC(F)F)C3.
What is the InChIKey of butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is AQUWKTCAZROSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F4N3O3/c1-2-3-8-29-18(27)25-7-5-15-14(10-25)17-19(22,23)6-4-13(9-26(17)24-15)11-28-12-16(20)21/h13,16H,2-12H2,1H3.
What are the key properties of butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 421.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155344131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).