ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C24H20F3N5O3 — CID 22713478

IUPACethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3cccc(C(F)(F)F)c3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C24H20F3N5O3/c1-3-35-23(33)21-19-12-31-20(10-14-5-4-6-15(9-14)24(25,26)27)29-30-22(31)17-11-16(34-2)7-8-18(17)32(19)13-28-21/h4-9,11,13H,3,10,12H2,1-2H3
InChIKeyPKSMAILMEDLSEC-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.29
Rot. Bonds5

About ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 22713478) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID22713478
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Nameethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3cccc(C(F)(F)F)c3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C24H20F3N5O3/c1-3-35-23(33)21-19-12-31-20(10-14-5-4-6-15(9-14)24(25,26)27)29-30-22(31)17-11-16(34-2)7-8-18(17)32(19)13-28-21/h4-9,11,13H,3,10,12H2,1-2H3
InChIKeyPKSMAILMEDLSEC-UHFFFAOYSA-N
XLogP4.29
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 22713478) is ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1c(Cc3cccc(C(F)(F)F)c3)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is PKSMAILMEDLSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-3-35-23(33)21-19-12-31-20(10-14-5-4-6-15(9-14)24(25,26)27)29-30-22(31)17-11-16(34-2)7-8-18(17)32(19)13-28-21/h4-9,11,13H,3,10,12H2,1-2H3.
What are the key properties of ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-methoxy-9-[[3-(trifluoromethyl)phenyl]methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 22713478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).