N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C33H27FN6O — CID 3794564

About N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 3794564) has the molecular formula C33H27FN6O and a molecular weight of 542.62 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• PubChem CID: 3794564
• Molecular Formula: C33H27FN6O
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.22
• IUPAC Name: N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• SMILES: CCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)C2c1ccccc1F
• InChI: InChI=1S/C33H27FN6O/c1-3-41-28-20-12-10-18-26(28)36-31-33-37-32-29(21(2)38-40(32)22-13-5-4-6-14-22)30(23-15-7-8-16-24(23)34)39(33)27-19-11-9-17-25(27)35-31/h4-20,30H,3H2,1-2H3,(H,35,36)
• InChIKey: RBWHADPMIZNSSV-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 67.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The IUPAC name of N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 3794564) is N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

What is the SMILES notation for N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The canonical SMILES for N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is CCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)C2c1ccccc1F.

What is the InChIKey of N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The InChIKey is RBWHADPMIZNSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O/c1-3-41-28-20-12-10-18-26(28)36-31-33-37-32-29(21(2)38-40(32)22-13-5-4-6-14-22)30(23-15-7-8-16-24(23)34)39(33)27-19-11-9-17-25(27)35-31/h4-20,30H,3H2,1-2H3,(H,35,36).

What are the key properties of N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 542.62 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 3794564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).