3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid

C37H38FN3O4 — CID 142591370

About 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid

3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid (PubChem CID 142591370) has the molecular formula C37H38FN3O4 and a molecular weight of 607.73 g/mol. Its IUPAC name is 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
• PubChem CID: 142591370
• Molecular Formula: C37H38FN3O4
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.28
• IUPAC Name: 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
• SMILES: CCc1nn(C)c2c1-c1c(F)ccc3c(CCCOc4cccc5c4CCCC5)c(C(=O)O)n(c13)Cc1ccccc1COC2
• InChI: InChI=1S/C37H38FN3O4/c1-3-30-34-31(40(2)39-30)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/h4-5,8,11-13,16-18H,3,6-7,9-10,14-15,19-22H2,1-2H3,(H,42,43)
• InChIKey: QPLRHNRXFUOCCZ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 78.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid?

The IUPAC name of 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid (CID 142591370) is 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid.

What is the SMILES notation for 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid?

The canonical SMILES for 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid is CCc1nn(C)c2c1-c1c(F)ccc3c(CCCOc4cccc5c4CCCC5)c(C(=O)O)n(c13)Cc1ccccc1COC2.

What is the InChIKey of 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid?

The InChIKey is QPLRHNRXFUOCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O4/c1-3-30-34-31(40(2)39-30)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/h4-5,8,11-13,16-18H,3,6-7,9-10,14-15,19-22H2,1-2H3,(H,42,43).

What are the key properties of 3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid?

3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid has a molecular weight of 607.73 g/mol, XLogP of 7.41, 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-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid is sourced from PubChem (CID 142591370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).