2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide

C30H35FN4O — CID 41068426

About 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide

2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide (PubChem CID 41068426) has the molecular formula C30H35FN4O and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
• PubChem CID: 41068426
• Molecular Formula: C30H35FN4O
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.28
• IUPAC Name: 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
• SMILES: C/C(=N/NC(=O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31)c1ccc(F)cc1
• InChI: InChI=1S/C30H35FN4O/c1-20(21-10-13-24(31)14-11-21)32-33-29(36)19-34-16-17-35-27-15-12-23(22-6-3-2-4-7-22)18-26(27)25-8-5-9-28(34)30(25)35/h10-15,18,22,28H,2-9,16-17,19H2,1H3,(H,33,36)/b32-20-/t28-/m0/s1
• InChIKey: JJRLVVICGUGEEQ-VJRIHLSISA-N
• XLogP: 6.06
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide (CID 41068426) is 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31)c1ccc(F)cc1.

What is the InChIKey of 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide?

The InChIKey is JJRLVVICGUGEEQ-VJRIHLSISA-N. The full InChI is InChI=1S/C30H35FN4O/c1-20(21-10-13-24(31)14-11-21)32-33-29(36)19-34-16-17-35-27-15-12-23(22-6-3-2-4-7-22)18-26(27)25-8-5-9-28(34)30(25)35/h10-15,18,22,28H,2-9,16-17,19H2,1H3,(H,33,36)/b32-20-/t28-/m0/s1.

What are the key properties of 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide?

2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide has a molecular weight of 486.64 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 41068426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).