ethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate

C35H39FN4O3 — CID 142591522

IUPACethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c3c2n1CCCCN(C)Cc1[nH]nc(CC)c1-3
InChIInChI=1S/C35H39FN4O3/c1-4-28-32-29(38-37-28)22-39(3)19-8-9-20-40-33-26(17-18-27(36)31(32)33)25(34(40)35(41)42-5-2)15-11-21-43-30-16-10-13-23-12-6-7-14-24(23)30/h6-7,10,12-14,16-18H,4-5,8-9,11,15,19-22H2,1-3H3,(H,37,38)
InChIKeyDSERIWKFOZBCFX-UHFFFAOYSA-N
MW582.72 g/mol
LogP7.30
Rot. Bonds8

About ethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate (PubChem CID 142591522) has the molecular formula C35H39FN4O3 and a molecular weight of 582.72 g/mol. Its IUPAC name is ethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
PubChem CID142591522
Molecular FormulaC35H39FN4O3
Molecular Weight582.72 g/mol
Exact Mass582.30
IUPAC Nameethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c3c2n1CCCCN(C)Cc1[nH]nc(CC)c1-3
InChIInChI=1S/C35H39FN4O3/c1-4-28-32-29(38-37-28)22-39(3)19-8-9-20-40-33-26(17-18-27(36)31(32)33)25(34(40)35(41)42-5-2)15-11-21-43-30-16-10-13-23-12-6-7-14-24(23)30/h6-7,10,12-14,16-18H,4-5,8-9,11,15,19-22H2,1-3H3,(H,37,38)
InChIKeyDSERIWKFOZBCFX-UHFFFAOYSA-N
XLogP7.30
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 57.30
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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate (CID 142591522) is ethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c3c2n1CCCCN(C)Cc1[nH]nc(CC)c1-3.
What is the InChIKey of ethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?
The InChIKey is DSERIWKFOZBCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O3/c1-4-28-32-29(38-37-28)22-39(3)19-8-9-20-40-33-26(17-18-27(36)31(32)33)25(34(40)35(41)42-5-2)15-11-21-43-30-16-10-13-23-12-6-7-14-24(23)30/h6-7,10,12-14,16-18H,4-5,8-9,11,15,19-22H2,1-3H3,(H,37,38).
What are the key properties of ethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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 582.72 g/mol, XLogP of 7.30, 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-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[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 142591522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).