N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid

C41H45FN4O4 — CID 160788648

IUPACN-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
SMILESCCNCC.CCc1c2c(nn1C)COCc1ccccc1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(F)c-2c31
InChIInChI=1S/C37H34FN3O4.C4H11N/c1-3-31-34-30(39-40(31)2)22-44-21-25-12-5-4-11-24(25)20-41-35-28(17-18-29(38)33(34)35)27(36(41)37(42)43)15-9-19-45-32-16-8-13-23-10-6-7-14-26(23)32;1-3-5-4-2/h4-8,10-14,16-18H,3,9,15,19-22H2,1-2H3,(H,42,43);5H,3-4H2,1-2H3
InChIKeySBNZBKBKKIUSOQ-UHFFFAOYSA-N
MW676.83 g/mol
LogP8.30
Rot. Bonds9

About N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid

N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid (PubChem CID 160788648) has the molecular formula C41H45FN4O4 and a molecular weight of 676.83 g/mol. Its IUPAC name is N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid.

Molecular Properties

Compound NameN-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
PubChem CID160788648
Molecular FormulaC41H45FN4O4
Molecular Weight676.83 g/mol
Exact Mass676.34
IUPAC NameN-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
SMILESCCNCC.CCc1c2c(nn1C)COCc1ccccc1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(F)c-2c31
InChIInChI=1S/C37H34FN3O4.C4H11N/c1-3-31-34-30(39-40(31)2)22-44-21-25-12-5-4-11-24(25)20-41-35-28(17-18-29(38)33(34)35)27(36(41)37(42)43)15-9-19-45-32-16-8-13-23-10-6-7-14-26(23)32;1-3-5-4-2/h4-8,10-14,16-18H,3,9,15,19-22H2,1-2H3,(H,42,43);5H,3-4H2,1-2H3
InChIKeySBNZBKBKKIUSOQ-UHFFFAOYSA-N
XLogP8.30
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid?
The IUPAC name of N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid (CID 160788648) is N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid.
What is the SMILES notation for N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid?
The canonical SMILES for N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid is CCNCC.CCc1c2c(nn1C)COCc1ccccc1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(F)c-2c31.
What is the InChIKey of N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid?
The InChIKey is SBNZBKBKKIUSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3O4.C4H11N/c1-3-31-34-30(39-40(31)2)22-44-21-25-12-5-4-11-24(25)20-41-35-28(17-18-29(38)33(34)35)27(36(41)37(42)43)15-9-19-45-32-16-8-13-23-10-6-7-14-26(23)32;1-3-5-4-2/h4-8,10-14,16-18H,3,9,15,19-22H2,1-2H3,(H,42,43);5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid?
N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid has a molecular weight of 676.83 g/mol, XLogP of 8.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid is sourced from PubChem (CID 160788648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).