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

C30H35FN4O — CID 4636903

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

2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide (PubChem CID 4636903) has the molecular formula C30H35FN4O and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
• PubChem CID: 4636903
• Molecular Formula: C30H35FN4O
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.28
• IUPAC Name: 2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCCC31)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)
• InChIKey: JJRLVVICGUGEEQ-UHFFFAOYSA-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-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide (CID 4636903) is 2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCCC31)c1ccc(F)cc1.

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

The InChIKey is JJRLVVICGUGEEQ-UHFFFAOYSA-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).

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

2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[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-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 4636903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).