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

IUPAC2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
SMILESO=C1C=C2Oc3c(ccc(O)c3CNc3ccc(F)cc3CN(Cc3ccccn3)Cc3ccccn3)C(c3ccccc3C(=O)O)C2C=C1Cl
InChIInChI=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)
InChIKeyFVGXVKDSSLBAEP-UHFFFAOYSA-N
MW703.17 g/mol
LogP7.56
Rot. Bonds11

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 Name2-[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 CID69295032
Molecular FormulaC40H32ClFN4O5
Molecular Weight703.17 g/mol
Exact Mass702.20
IUPAC Name2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
SMILESO=C1C=C2Oc3c(ccc(O)c3CNc3ccc(F)cc3CN(Cc3ccccn3)Cc3ccccn3)C(c3ccccc3C(=O)O)C2C=C1Cl
InChIInChI=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)
InChIKeyFVGXVKDSSLBAEP-UHFFFAOYSA-N
XLogP7.56
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.17
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CID 16218345
2-{2-Chloro-6-hydroxy-5-[2-methylquinolin-8-ylaminomethyl]-3-oxo-3H-xanthen-9-yl}benzoic acid FL
CID 6603688
ZnAF-1
CID 10281516
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CID 16218748
5-[2-[Bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 16218749
Zinpyr1;Zinpyr 1
CID 4250764
2-[2-Chloro-6-hydroxy-3-oxo-5-(quinolin-8-ylaminomethyl)-3h-xanthen-9-yl]benzoic acid
CID 24871774
2-[6-Hydroxy-3-oxo-4,5-bis-(quinolin-8-ylaminomethyl)-3h-xanthen-9-yl]benzoic acid
CID 58391945
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate
CID 4250763
2-[7-Chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 69295024
Zinpyr-2
CID 72710733
2-[7-Chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluorophenyl]iminomethyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 136437541

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).