ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate

C33H33FN4O4 — CID 155318434

IUPACethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4nc23)cc1
InChIInChI=1S/C33H33FN4O4/c1-5-42-31(39)22-8-6-20(7-9-22)27-28-26(18-23-19-35-38(30(23)36-28)32(40)33(2,3)4)37(25-12-10-24(34)11-13-25)29(27)21-14-16-41-17-15-21/h6-13,18-19,21H,5,14-17H2,1-4H3
InChIKeyXNVZBZYCRMTYGO-UHFFFAOYSA-N
MW568.65 g/mol
LogP6.94
Rot. Bonds5

About ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate

ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate (PubChem CID 155318434) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate
PubChem CID155318434
Molecular FormulaC33H33FN4O4
Molecular Weight568.65 g/mol
Exact Mass568.25
IUPAC Nameethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4nc23)cc1
InChIInChI=1S/C33H33FN4O4/c1-5-42-31(39)22-8-6-20(7-9-22)27-28-26(18-23-19-35-38(30(23)36-28)32(40)33(2,3)4)37(25-12-10-24(34)11-13-25)29(27)21-14-16-41-17-15-21/h6-13,18-19,21H,5,14-17H2,1-4H3
InChIKeyXNVZBZYCRMTYGO-UHFFFAOYSA-N
XLogP6.94
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate?
The IUPAC name of ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate (CID 155318434) is ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate is CCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4nc23)cc1.
What is the InChIKey of ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate?
The InChIKey is XNVZBZYCRMTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-5-42-31(39)22-8-6-20(7-9-22)27-28-26(18-23-19-35-38(30(23)36-28)32(40)33(2,3)4)37(25-12-10-24(34)11-13-25)29(27)21-14-16-41-17-15-21/h6-13,18-19,21H,5,14-17H2,1-4H3.
What are the key properties of ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate?
ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate has a molecular weight of 568.65 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate is sourced from PubChem (CID 155318434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).