ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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

C23H20FN5O4 — CID 118177911

IUPACethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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(COc3ccc(F)cc3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C23H20FN5O4/c1-3-32-23(30)21-19-11-28-20(12-33-15-6-4-14(24)5-7-15)26-27-22(28)17-10-16(31-2)8-9-18(17)29(19)13-25-21/h4-10,13H,3,11-12H2,1-2H3
InChIKeyGXMMEVCANCBPEW-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.40
Rot. Bonds6

About ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 118177911) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 CID118177911
Molecular FormulaC23H20FN5O4
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Nameethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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(COc3ccc(F)cc3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C23H20FN5O4/c1-3-32-23(30)21-19-11-28-20(12-33-15-6-4-14(24)5-7-15)26-27-22(28)17-10-16(31-2)8-9-18(17)29(19)13-25-21/h4-10,13H,3,11-12H2,1-2H3
InChIKeyGXMMEVCANCBPEW-UHFFFAOYSA-N
XLogP3.40
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 118177911) is ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 9-[(4-fluorophenoxy)methyl]-15-methoxy-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(COc3ccc(F)cc3)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 GXMMEVCANCBPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4/c1-3-32-23(30)21-19-11-28-20(12-33-15-6-4-14(24)5-7-15)26-27-22(28)17-10-16(31-2)8-9-18(17)29(19)13-25-21/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 449.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-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 118177911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).