ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate

C22H22FN3O3 — CID 135365639

IUPACethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(F)c3nn1C1CCC(C)(C)C12
InChIInChI=1S/C22H22FN3O3/c1-4-29-21(28)13-11-25-16(10-17(13)27)19-12-6-5-7-14(23)18(12)24-26(19)15-8-9-22(2,3)20(15)25/h5-7,10-11,15,20H,4,8-9H2,1-3H3
InChIKeyCWGAFFWJXARLJD-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.10
Rot. Bonds2

About ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate

ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate (PubChem CID 135365639) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
PubChem CID135365639
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Nameethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(F)c3nn1C1CCC(C)(C)C12
InChIInChI=1S/C22H22FN3O3/c1-4-29-21(28)13-11-25-16(10-17(13)27)19-12-6-5-7-14(23)18(12)24-26(19)15-8-9-22(2,3)20(15)25/h5-7,10-11,15,20H,4,8-9H2,1-3H3
InChIKeyCWGAFFWJXARLJD-UHFFFAOYSA-N
XLogP4.10
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate?
The IUPAC name of ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate (CID 135365639) is ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate.
What is the SMILES notation for ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate?
The canonical SMILES for ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1c3cccc(F)c3nn1C1CCC(C)(C)C12.
What is the InChIKey of ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate?
The InChIKey is CWGAFFWJXARLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-4-29-21(28)13-11-25-16(10-17(13)27)19-12-6-5-7-14(23)18(12)24-26(19)15-8-9-22(2,3)20(15)25/h5-7,10-11,15,20H,4,8-9H2,1-3H3.
What are the key properties of ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate?
ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-fluoro-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate is sourced from PubChem (CID 135365639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).