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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-[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
SMILESFc1cc(F)c(-n2cc3c(n2)[C@@H]2CC[C@H]3C2)cc1Oc1cccc(C2(c3ccccn3)c3ccccc3N(c3ccccc3)c3ccccc32)c1
InChIInChI=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
InChIKeyXFADIVZRJLCZOL-URLMMPGGSA-N
MW670.76 g/mol
LogP10.87
Rot. Bonds6

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 Name9-[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 CID158527534
Molecular FormulaC44H32F2N4O
Molecular Weight670.76 g/mol
Exact Mass670.25
IUPAC Name9-[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
SMILESFc1cc(F)c(-n2cc3c(n2)[C@@H]2CC[C@H]3C2)cc1Oc1cccc(C2(c3ccccn3)c3ccccc3N(c3ccccc3)c3ccccc32)c1
InChIInChI=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
InChIKeyXFADIVZRJLCZOL-URLMMPGGSA-N
XLogP10.87
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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).

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