14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C44H33FN4 — CID 140954657

About 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 140954657) has the molecular formula C44H33FN4 and a molecular weight of 636.77 g/mol. Its IUPAC name is 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
• PubChem CID: 140954657
• Molecular Formula: C44H33FN4
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.27
• IUPAC Name: 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
• SMILES: CC1(C)c2cc3c4ccccc4n(-c4ccccc4)c3cc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2ncccc21
• InChI: InChI=1S/C44H33FN4/c1-44(2)36-20-12-24-47-43(36)49(33-18-11-15-31(26-33)42(45)30-14-10-13-29(25-30)38-21-8-9-23-46-38)41-28-40-35(27-37(41)44)34-19-6-7-22-39(34)48(40)32-16-4-3-5-17-32/h3-28,42H,1-2H3
• InChIKey: UESROEVMCISETJ-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The IUPAC name of 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 140954657) is 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

What is the SMILES notation for 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The canonical SMILES for 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is CC1(C)c2cc3c4ccccc4n(-c4ccccc4)c3cc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2ncccc21.

What is the InChIKey of 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The InChIKey is UESROEVMCISETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33FN4/c1-44(2)36-20-12-24-47-43(36)49(33-18-11-15-31(26-33)42(45)30-14-10-13-29(25-30)38-21-8-9-23-46-38)41-28-40-35(27-37(41)44)34-19-6-7-22-39(34)48(40)32-16-4-3-5-17-32/h3-28,42H,1-2H3.

What are the key properties of 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 636.77 g/mol, XLogP of 11.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-10-phenyl-10,14,16-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 140954657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).