6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

C33H19FN2 — CID 176880776

About 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 176880776) has the molecular formula C33H19FN2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
• PubChem CID: 176880776
• Molecular Formula: C33H19FN2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.15
• IUPAC Name: 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
• SMILES: Fc1ccc2ccc3c4ccnc5c4c(cc3c2c1)N(c1ccccc1)c1cc2ccccc2cc1-5
• InChI: InChI=1S/C33H19FN2/c34-23-12-10-20-11-13-25-26-14-15-35-33-29-16-21-6-4-5-7-22(21)17-30(29)36(24-8-2-1-3-9-24)31(32(26)33)19-28(25)27(20)18-23/h1-19H
• InChIKey: FXVDDERJCSOLLG-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?

The IUPAC name of 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (CID 176880776) is 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.

What is the SMILES notation for 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?

The canonical SMILES for 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is Fc1ccc2ccc3c4ccnc5c4c(cc3c2c1)N(c1ccccc1)c1cc2ccccc2cc1-5.

What is the InChIKey of 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?

The InChIKey is FXVDDERJCSOLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19FN2/c34-23-12-10-20-11-13-25-26-14-15-35-33-29-16-21-6-4-5-7-22(21)17-30(29)36(24-8-2-1-3-9-24)31(32(26)33)19-28(25)27(20)18-23/h1-19H.

What are the key properties of 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?

6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 462.53 g/mol, XLogP of 9.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 176880776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).