2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid

C40H32ClFN4O5 — CID 69295032

About 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid

2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid (PubChem CID 69295032) has the molecular formula C40H32ClFN4O5 and a molecular weight of 703.17 g/mol. Its IUPAC name is 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
• PubChem CID: 69295032
• Molecular Formula: C40H32ClFN4O5
• Molecular Weight: 703.17 g/mol
• Exact Mass: 702.20
• IUPAC Name: 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
• SMILES: O=C1C=C2Oc3c(ccc(O)c3CNc3ccc(F)cc3CN(Cc3ccccn3)Cc3ccccn3)C(c3ccccc3C(=O)O)C2C=C1Cl
• InChI: InChI=1S/C40H32ClFN4O5/c41-33-18-31-37(19-36(33)48)51-39-30(38(31)28-9-1-2-10-29(28)40(49)50)12-14-35(47)32(39)20-45-34-13-11-25(42)17-24(34)21-46(22-26-7-3-5-15-43-26)23-27-8-4-6-16-44-27/h1-19,31,38,45,47H,20-23H2,(H,49,50)
• InChIKey: FVGXVKDSSLBAEP-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.17
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid?

The IUPAC name of 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid (CID 69295032) is 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid?

The canonical SMILES for 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid is O=C1C=C2Oc3c(ccc(O)c3CNc3ccc(F)cc3CN(Cc3ccccn3)Cc3ccccn3)C(c3ccccc3C(=O)O)C2C=C1Cl.

What is the InChIKey of 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid?

The InChIKey is FVGXVKDSSLBAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32ClFN4O5/c41-33-18-31-37(19-36(33)48)51-39-30(38(31)28-9-1-2-10-29(28)40(49)50)12-14-35(47)32(39)20-45-34-13-11-25(42)17-24(34)21-46(22-26-7-3-5-15-43-26)23-27-8-4-6-16-44-27/h1-19,31,38,45,47H,20-23H2,(H,49,50).

What are the key properties of 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid?

2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid has a molecular weight of 703.17 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid is sourced from PubChem (CID 69295032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).