2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid

C39H30ClFN4O5 — CID 69295024

IUPAC2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
SMILESO=C1C=C2Oc3c(ccc(O)c3CNc3ccc(F)cc3CNC(c3ccccn3)c3ccccn3)C(c3ccccc3C(=O)O)C2C=C1Cl
InChIInChI=1S/C39H30ClFN4O5/c40-29-18-27-35(19-34(29)47)50-38-26(36(27)24-7-1-2-8-25(24)39(48)49)12-14-33(46)28(38)21-44-30-13-11-23(41)17-22(30)20-45-37(31-9-3-5-15-42-31)32-10-4-6-16-43-32/h1-19,27,36-37,44-46H,20-21H2,(H,48,49)
InChIKeyRODVRBNVWJNYIG-UHFFFAOYSA-N
MW689.14 g/mol
LogP7.24
Rot. Bonds10

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

2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid (PubChem CID 69295024) has the molecular formula C39H30ClFN4O5 and a molecular weight of 689.14 g/mol. Its IUPAC name is 2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
PubChem CID69295024
Molecular FormulaC39H30ClFN4O5
Molecular Weight689.14 g/mol
Exact Mass688.19
IUPAC Name2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
SMILESO=C1C=C2Oc3c(ccc(O)c3CNc3ccc(F)cc3CNC(c3ccccn3)c3ccccn3)C(c3ccccc3C(=O)O)C2C=C1Cl
InChIInChI=1S/C39H30ClFN4O5/c40-29-18-27-35(19-34(29)47)50-38-26(36(27)24-7-1-2-8-25(24)39(48)49)12-14-33(46)28(38)21-44-30-13-11-23(41)17-22(30)20-45-37(31-9-3-5-15-42-31)32-10-4-6-16-43-32/h1-19,27,36-37,44-46H,20-21H2,(H,48,49)
InChIKeyRODVRBNVWJNYIG-UHFFFAOYSA-N
XLogP7.24
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.14
LogP ≤ 57.24
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid?
The IUPAC name of 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) is 2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid is O=C1C=C2Oc3c(ccc(O)c3CNc3ccc(F)cc3CNC(c3ccccn3)c3ccccn3)C(c3ccccc3C(=O)O)C2C=C1Cl.
What is the InChIKey of 2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid?
The InChIKey is RODVRBNVWJNYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30ClFN4O5/c40-29-18-27-35(19-34(29)47)50-38-26(36(27)24-7-1-2-8-25(24)39(48)49)12-14-33(46)28(38)21-44-30-13-11-23(41)17-22(30)20-45-37(31-9-3-5-15-42-31)32-10-4-6-16-43-32/h1-19,27,36-37,44-46H,20-21H2,(H,48,49).
What are the key properties of 2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid?
2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid has a molecular weight of 689.14 g/mol, XLogP of 7.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid is sourced from PubChem (CID 69295024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).