3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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

C37H33F2N3O4 — CID 142591409

IUPAC3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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
SMILESCCc1c2c(nn1C)COCc1ccccc1Cn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31
InChIInChI=1S/C37H33F2N3O4/c1-3-31-34-30(40-41(31)2)21-45-20-24-9-5-4-8-23(24)19-42-35-28(15-16-29(39)33(34)35)27(36(42)37(43)44)11-7-17-46-32-12-6-10-22-18-25(38)13-14-26(22)32/h4-6,8-10,12-16,18H,3,7,11,17,19-21H2,1-2H3,(H,43,44)
InChIKeyCNPLYZRHNSROLE-UHFFFAOYSA-N
MW621.68 g/mol
LogP7.82
Rot. Bonds7

About 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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

3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 142591409) has the molecular formula C37H33F2N3O4 and a molecular weight of 621.68 g/mol. Its IUPAC name is 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 Name3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 CID142591409
Molecular FormulaC37H33F2N3O4
Molecular Weight621.68 g/mol
Exact Mass621.24
IUPAC Name3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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
SMILESCCc1c2c(nn1C)COCc1ccccc1Cn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31
InChIInChI=1S/C37H33F2N3O4/c1-3-31-34-30(40-41(31)2)21-45-20-24-9-5-4-8-23(24)19-42-35-28(15-16-29(39)33(34)35)27(36(42)37(43)44)11-7-17-46-32-12-6-10-22-18-25(38)13-14-26(22)32/h4-6,8-10,12-16,18H,3,7,11,17,19-21H2,1-2H3,(H,43,44)
InChIKeyCNPLYZRHNSROLE-UHFFFAOYSA-N
XLogP7.82
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 57.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 142591409) is 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 CCc1c2c(nn1C)COCc1ccccc1Cn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31.
What is the InChIKey of 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 CNPLYZRHNSROLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N3O4/c1-3-31-34-30(40-41(31)2)21-45-20-24-9-5-4-8-23(24)19-42-35-28(15-16-29(39)33(34)35)27(36(42)37(43)44)11-7-17-46-32-12-6-10-22-18-25(38)13-14-26(22)32/h4-6,8-10,12-16,18H,3,7,11,17,19-21H2,1-2H3,(H,43,44).
What are the key properties of 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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?
3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 621.68 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 142591409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).