9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine

C44H32F2N4O — CID 158527534

About 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine

9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine (PubChem CID 158527534) has the molecular formula C44H32F2N4O and a molecular weight of 670.76 g/mol. Its IUPAC name is 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine.

Molecular Properties

• Compound Name: 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine
• PubChem CID: 158527534
• Molecular Formula: C44H32F2N4O
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.25
• IUPAC Name: 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine
• SMILES: Fc1cc(F)c(-n2cc3c(n2)[C@@H]2CC[C@H]3C2)cc1Oc1cccc(C2(c3ccccn3)c3ccccc3N(c3ccccc3)c3ccccc32)c1
• InChI: InChI=1S/C44H32F2N4O/c45-36-25-37(46)41(26-40(36)49-27-33-28-20-21-29(23-28)43(33)48-49)51-32-14-10-11-30(24-32)44(42-19-8-9-22-47-42)34-15-4-6-17-38(34)50(31-12-2-1-3-13-31)39-18-7-5-16-35(39)44/h1-19,22,24-29H,20-21,23H2/t28-,29+/m0/s1
• InChIKey: XFADIVZRJLCZOL-URLMMPGGSA-N
• XLogP: 10.87
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine?

The IUPAC name of 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine (CID 158527534) is 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine.

What is the SMILES notation for 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine?

The canonical SMILES for 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine is Fc1cc(F)c(-n2cc3c(n2)[C@@H]2CC[C@H]3C2)cc1Oc1cccc(C2(c3ccccn3)c3ccccc3N(c3ccccc3)c3ccccc32)c1.

What is the InChIKey of 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine?

The InChIKey is XFADIVZRJLCZOL-URLMMPGGSA-N. The full InChI is InChI=1S/C44H32F2N4O/c45-36-25-37(46)41(26-40(36)49-27-33-28-20-21-29(23-28)43(33)48-49)51-32-14-10-11-30(24-32)44(42-19-8-9-22-47-42)34-15-4-6-17-38(34)50(31-12-2-1-3-13-31)39-18-7-5-16-35(39)44/h1-19,22,24-29H,20-21,23H2/t28-,29+/m0/s1.

What are the key properties of 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine?

9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine has a molecular weight of 670.76 g/mol, XLogP of 10.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[5-[(1R,7S)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-2,4-difluorophenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine is sourced from PubChem (CID 158527534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).