octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate

C33H42FN3O5 — CID 118697640

About octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate

octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate (PubChem CID 118697640) has the molecular formula C33H42FN3O5 and a molecular weight of 579.71 g/mol. Its IUPAC name is octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate.

Molecular Properties

• Compound Name: octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
• PubChem CID: 118697640
• Molecular Formula: C33H42FN3O5
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
• SMILES: CCCCCCCC(=O)OCOC(=O)N1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
• InChI: InChI=1S/C33H42FN3O5/c1-2-3-4-5-6-12-31(39)41-23-42-33(40)37-21-20-36-28-17-19-35(22-27(28)26-9-7-10-29(37)32(26)36)18-8-11-30(38)24-13-15-25(34)16-14-24/h7,9-10,13-16,27-28H,2-6,8,11-12,17-23H2,1H3/t27-,28-/m0/s1
• InChIKey: OVXJNPAFWUTCBT-NSOVKSMOSA-N
• XLogP: 6.28
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The IUPAC name of octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate (CID 118697640) is octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate.

What is the SMILES notation for octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The canonical SMILES for octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate is CCCCCCCC(=O)OCOC(=O)N1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.

What is the InChIKey of octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The InChIKey is OVXJNPAFWUTCBT-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H42FN3O5/c1-2-3-4-5-6-12-31(39)41-23-42-33(40)37-21-20-36-28-17-19-35(22-27(28)26-9-7-10-29(37)32(26)36)18-8-11-30(38)24-13-15-25(34)16-14-24/h7,9-10,13-16,27-28H,2-6,8,11-12,17-23H2,1H3/t27-,28-/m0/s1.

What are the key properties of octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate has a molecular weight of 579.71 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for octanoyloxymethyl (10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate is sourced from PubChem (CID 118697640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).