15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C33H39FN4O3 — CID 142591507

About 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591507) has the molecular formula C33H39FN4O3 and a molecular weight of 558.70 g/mol. Its IUPAC name is 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

• Compound Name: 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• PubChem CID: 142591507
• Molecular Formula: C33H39FN4O3
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.30
• IUPAC Name: 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• SMILES: CCc1c2c(nn1C)CN(C)CCCCn1c(C(=O)O)c(CCCOc3cccc4c3CCC4)c3ccc(F)c-2c31
• InChI: InChI=1S/C33H39FN4O3/c1-4-27-30-26(35-37(27)3)20-36(2)17-5-6-18-38-31-24(15-16-25(34)29(30)31)23(32(38)33(39)40)13-9-19-41-28-14-8-11-21-10-7-12-22(21)28/h8,11,14-16H,4-7,9-10,12-13,17-20H2,1-3H3,(H,39,40)
• InChIKey: LMTGRBLZXQQTBR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	6.17
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 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The IUPAC name of 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591507) is 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[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 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The canonical SMILES for 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is CCc1c2c(nn1C)CN(C)CCCCn1c(C(=O)O)c(CCCOc3cccc4c3CCC4)c3ccc(F)c-2c31.

What is the InChIKey of 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The InChIKey is LMTGRBLZXQQTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O3/c1-4-27-30-26(35-37(27)3)20-36(2)17-5-6-18-38-31-24(15-16-25(34)29(30)31)23(32(38)33(39)40)13-9-19-41-28-14-8-11-21-10-7-12-22(21)28/h8,11,14-16H,4-7,9-10,12-13,17-20H2,1-3H3,(H,39,40).

What are the key properties of 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[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 558.70 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[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 142591507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).