19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C38H43FN4O5 — CID 142591860

About 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591860) has the molecular formula C38H43FN4O5 and a molecular weight of 654.78 g/mol. Its IUPAC name is 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

• Compound Name: 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• PubChem CID: 142591860
• Molecular Formula: C38H43FN4O5
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.32
• IUPAC Name: 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• SMILES: Cc1c2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(F)c-2c31
• InChI: InChI=1S/C38H43FN4O5/c1-25-33-34-30(39)15-14-29-28(12-8-22-47-31-13-7-10-26-9-3-4-11-27(26)31)37(38(44)45)43(36(29)34)17-5-6-21-48-32(35(33)40-41(25)2)16-18-42-19-23-46-24-20-42/h3-4,7,9-11,13-15,32H,5-6,8,12,16-24H2,1-2H3,(H,44,45)
• InChIKey: RDZMVGOZFDLRGC-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 90.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The IUPAC name of 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591860) is 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

What is the SMILES notation for 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The canonical SMILES for 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(F)c-2c31.

What is the InChIKey of 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The InChIKey is RDZMVGOZFDLRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN4O5/c1-25-33-34-30(39)15-14-29-28(12-8-22-47-31-13-7-10-26-9-3-4-11-27(26)31)37(38(44)45)43(36(29)34)17-5-6-21-48-32(35(33)40-41(25)2)16-18-42-19-23-46-24-20-42/h3-4,7,9-11,13-15,32H,5-6,8,12,16-24H2,1-2H3,(H,44,45).

What are the key properties of 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 654.78 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).