5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol

C22H22FN3O2 — CID 170027266

IUPAC5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
SMILESC=Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)c3cc(F)ccc23)c(O)c1
InChIInChI=1S/C22H22FN3O2/c1-4-13-5-7-17(19(27)9-13)20-16-8-6-14(23)10-18(16)21(26-25-20)24-15-11-22(2,12-15)28-3/h4-10,15,27H,1,11-12H2,2-3H3,(H,24,26)
InChIKeyRYAHPXFMTKATMM-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.76
Rot. Bonds5

About 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol

5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol (PubChem CID 170027266) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
PubChem CID170027266
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
SMILESC=Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)c3cc(F)ccc23)c(O)c1
InChIInChI=1S/C22H22FN3O2/c1-4-13-5-7-17(19(27)9-13)20-16-8-6-14(23)10-18(16)21(26-25-20)24-15-11-22(2,12-15)28-3/h4-10,15,27H,1,11-12H2,2-3H3,(H,24,26)
InChIKeyRYAHPXFMTKATMM-UHFFFAOYSA-N
XLogP4.76
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The IUPAC name of 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol (CID 170027266) is 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol.
What is the SMILES notation for 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The canonical SMILES for 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol is C=Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)c3cc(F)ccc23)c(O)c1.
What is the InChIKey of 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The InChIKey is RYAHPXFMTKATMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-4-13-5-7-17(19(27)9-13)20-16-8-6-14(23)10-18(16)21(26-25-20)24-15-11-22(2,12-15)28-3/h4-10,15,27H,1,11-12H2,2-3H3,(H,24,26).
What are the key properties of 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol has a molecular weight of 379.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol is sourced from PubChem (CID 170027266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).