(2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol

C17H15ClFN3O3 — CID 166456027

IUPAC(2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nnc(-c2ccc(Cl)c(F)c2O)c2ccccc12
InChIInChI=1S/C17H15ClFN3O3/c18-13-6-5-12(16(25)14(13)19)15-10-3-1-2-4-11(10)17(22-21-15)20-7-9(24)8-23/h1-6,9,23-25H,7-8H2,(H,20,22)/t9-/m0/s1
InChIKeyVQUSOKXKFYWTKJ-VIFPVBQESA-N
MW363.78 g/mol
LogP2.56
Rot. Bonds5

About (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol

(2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol (PubChem CID 166456027) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol
PubChem CID166456027
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC Name(2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nnc(-c2ccc(Cl)c(F)c2O)c2ccccc12
InChIInChI=1S/C17H15ClFN3O3/c18-13-6-5-12(16(25)14(13)19)15-10-3-1-2-4-11(10)17(22-21-15)20-7-9(24)8-23/h1-6,9,23-25H,7-8H2,(H,20,22)/t9-/m0/s1
InChIKeyVQUSOKXKFYWTKJ-VIFPVBQESA-N
XLogP2.56
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol (CID 166456027) is (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol is OC[C@@H](O)CNc1nnc(-c2ccc(Cl)c(F)c2O)c2ccccc12.
What is the InChIKey of (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol?
The InChIKey is VQUSOKXKFYWTKJ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(16(25)14(13)19)15-10-3-1-2-4-11(10)17(22-21-15)20-7-9(24)8-23/h1-6,9,23-25H,7-8H2,(H,20,22)/t9-/m0/s1.
What are the key properties of (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol?
(2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol has a molecular weight of 363.78 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-(4-chloro-3-fluoro-2-hydroxyphenyl)phthalazin-1-yl]amino]propane-1,2-diol is sourced from PubChem (CID 166456027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).