ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate

C23H26FN5O2 — CID 58992752

IUPACethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCc1nnnn1C2(C)C
InChIInChI=1S/C23H26FN5O2/c1-6-31-22(30)19-18(14-7-9-15(24)10-8-14)16-11-12-17-26-27-28-29(17)23(4,5)21(16)25-20(19)13(2)3/h7-10,13H,6,11-12H2,1-5H3
InChIKeyLIAUOCZLJPWLSI-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.06
Rot. Bonds4

About ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate

ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate (PubChem CID 58992752) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate
PubChem CID58992752
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Nameethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCc1nnnn1C2(C)C
InChIInChI=1S/C23H26FN5O2/c1-6-31-22(30)19-18(14-7-9-15(24)10-8-14)16-11-12-17-26-27-28-29(17)23(4,5)21(16)25-20(19)13(2)3/h7-10,13H,6,11-12H2,1-5H3
InChIKeyLIAUOCZLJPWLSI-UHFFFAOYSA-N
XLogP4.06
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate?
The IUPAC name of ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate (CID 58992752) is ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate.
What is the SMILES notation for ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate?
The canonical SMILES for ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate is CCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCc1nnnn1C2(C)C.
What is the InChIKey of ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate?
The InChIKey is LIAUOCZLJPWLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-6-31-22(30)19-18(14-7-9-15(24)10-8-14)16-11-12-17-26-27-28-29(17)23(4,5)21(16)25-20(19)13(2)3/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate?
ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(4-fluorophenyl)-2,2-dimethyl-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),4,6,10,12-pentaene-12-carboxylate is sourced from PubChem (CID 58992752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).