ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C26H23FN4O5 — CID 4228638

IUPACethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N/C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23FN4O5/c1-2-35-26(34)20-14-19-22(28-21-7-3-4-12-30(21)25(19)33)31(15-18-6-5-13-36-18)23(20)29-24(32)16-8-10-17(27)11-9-16/h3-4,7-12,14,18H,2,5-6,13,15H2,1H3/b29-23+
InChIKeyKLMAHLQVCZVIMW-BYNJWEBRSA-N
MW490.49 g/mol
LogP2.89
Rot. Bonds5

About ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 4228638) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID4228638
Molecular FormulaC26H23FN4O5
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Nameethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N/C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23FN4O5/c1-2-35-26(34)20-14-19-22(28-21-7-3-4-12-30(21)25(19)33)31(15-18-6-5-13-36-18)23(20)29-24(32)16-8-10-17(27)11-9-16/h3-4,7-12,14,18H,2,5-6,13,15H2,1H3/b29-23+
InChIKeyKLMAHLQVCZVIMW-BYNJWEBRSA-N
XLogP2.89
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 4228638) is ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N/C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is KLMAHLQVCZVIMW-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-2-35-26(34)20-14-19-22(28-21-7-3-4-12-30(21)25(19)33)31(15-18-6-5-13-36-18)23(20)29-24(32)16-8-10-17(27)11-9-16/h3-4,7-12,14,18H,2,5-6,13,15H2,1H3/b29-23+.
What are the key properties of ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 4228638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).