hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate

C39H56FN3O4 — CID 162778870

About hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate

hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate (PubChem CID 162778870) has the molecular formula C39H56FN3O4 and a molecular weight of 649.89 g/mol. Its IUPAC name is hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate.

Molecular Properties

• Compound Name: hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
• PubChem CID: 162778870
• Molecular Formula: C39H56FN3O4
• Molecular Weight: 649.89 g/mol
• Exact Mass: 649.43
• IUPAC Name: hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)N1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCOc3ccc(F)cc3)CC[C@@H]12
• InChI: InChI=1S/C39H56FN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27-47-39(45)43-36-19-16-18-33-34-29-41(25-17-28-46-32-22-20-31(40)21-23-32)26-24-35(34)42(38(33)36)30-37(43)44/h16,18-23,34-35H,2-15,17,24-30H2,1H3/t34-,35-/m0/s1
• InChIKey: DZLSBJIMGDPMMR-PXLJZGITSA-N
• XLogP: 9.24
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.89
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The IUPAC name of hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate (CID 162778870) is hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-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 hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The canonical SMILES for hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate is CCCCCCCCCCCCCCCCOC(=O)N1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCOc3ccc(F)cc3)CC[C@@H]12.

What is the InChIKey of hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The InChIKey is DZLSBJIMGDPMMR-PXLJZGITSA-N. The full InChI is InChI=1S/C39H56FN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27-47-39(45)43-36-19-16-18-33-34-29-41(25-17-28-46-32-22-20-31(40)21-23-32)26-24-35(34)42(38(33)36)30-37(43)44/h16,18-23,34-35H,2-15,17,24-30H2,1H3/t34-,35-/m0/s1.

What are the key properties of hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate has a molecular weight of 649.89 g/mol, XLogP of 9.24, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl (10R,15S)-12-[3-(4-fluorophenoxy)propyl]-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate is sourced from PubChem (CID 162778870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).