ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate

C34H40FN3O4 — CID 156654915

IUPACethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3c2CCCC3)c2ccc(F)c3c2n1CCCCOCc1[nH]nc(CC)c1-3
InChIInChI=1S/C34H40FN3O4/c1-3-27-31-28(37-36-27)21-40-19-8-7-18-38-32-25(16-17-26(35)30(31)32)24(33(38)34(39)41-4-2)14-10-20-42-29-15-9-12-22-11-5-6-13-23(22)29/h9,12,15-17H,3-8,10-11,13-14,18-21H2,1-2H3,(H,36,37)
InChIKeyFWUVRVFKQXXKEF-UHFFFAOYSA-N
MW573.71 g/mol
LogP7.11
Rot. Bonds8

About ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate

ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate (PubChem CID 156654915) has the molecular formula C34H40FN3O4 and a molecular weight of 573.71 g/mol. Its IUPAC name is ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
PubChem CID156654915
Molecular FormulaC34H40FN3O4
Molecular Weight573.71 g/mol
Exact Mass573.30
IUPAC Nameethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3c2CCCC3)c2ccc(F)c3c2n1CCCCOCc1[nH]nc(CC)c1-3
InChIInChI=1S/C34H40FN3O4/c1-3-27-31-28(37-36-27)21-40-19-8-7-18-38-32-25(16-17-26(35)30(31)32)24(33(38)34(39)41-4-2)14-10-20-42-29-15-9-12-22-11-5-6-13-23(22)29/h9,12,15-17H,3-8,10-11,13-14,18-21H2,1-2H3,(H,36,37)
InChIKeyFWUVRVFKQXXKEF-UHFFFAOYSA-N
XLogP7.11
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?
The IUPAC name of ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate (CID 156654915) is ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?
The canonical SMILES for ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3c2CCCC3)c2ccc(F)c3c2n1CCCCOCc1[nH]nc(CC)c1-3.
What is the InChIKey of ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?
The InChIKey is FWUVRVFKQXXKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O4/c1-3-27-31-28(37-36-27)21-40-19-8-7-18-38-32-25(16-17-26(35)30(31)32)24(33(38)34(39)41-4-2)14-10-20-42-29-15-9-12-22-11-5-6-13-23(22)29/h9,12,15-17H,3-8,10-11,13-14,18-21H2,1-2H3,(H,36,37).
What are the key properties of ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?
ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate has a molecular weight of 573.71 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate is sourced from PubChem (CID 156654915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).