2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol

C26H28ClFN2O — CID 51348627

About 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol

2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol (PubChem CID 51348627) has the molecular formula C26H28ClFN2O and a molecular weight of 438.97 g/mol. Its IUPAC name is 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol
• PubChem CID: 51348627
• Molecular Formula: C26H28ClFN2O
• Molecular Weight: 438.97 g/mol
• Exact Mass: 438.19
• IUPAC Name: 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol
• SMILES: CN1C2CCC1c1c(n(CC(O)(c3ccc(F)cc3)C3CCC3)c3ccc(Cl)cc13)C2
• InChI: InChI=1S/C26H28ClFN2O/c1-29-20-10-12-23(29)25-21-13-18(27)7-11-22(21)30(24(25)14-20)15-26(31,16-3-2-4-16)17-5-8-19(28)9-6-17/h5-9,11,13,16,20,23,31H,2-4,10,12,14-15H2,1H3
• InChIKey: ULTAVJPVZRCCHO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 28.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.97
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol?

The IUPAC name of 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol (CID 51348627) is 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol?

The canonical SMILES for 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol is CN1C2CCC1c1c(n(CC(O)(c3ccc(F)cc3)C3CCC3)c3ccc(Cl)cc13)C2.

What is the InChIKey of 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol?

The InChIKey is ULTAVJPVZRCCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O/c1-29-20-10-12-23(29)25-21-13-18(27)7-11-22(21)30(24(25)14-20)15-26(31,16-3-2-4-16)17-5-8-19(28)9-6-17/h5-9,11,13,16,20,23,31H,2-4,10,12,14-15H2,1H3.

What are the key properties of 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol?

2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol has a molecular weight of 438.97 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-cyclobutyl-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 51348627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).