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

C22H20FN3O2 — CID 170027194

IUPAC5-ethynyl-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/C22H20FN3O2/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/h1,5-10,15,27H,11-12H2,2-3H3,(H,24,26)
InChIKeyDVKHAGQOIDVGOB-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.10
Rot. Bonds4

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

5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol (PubChem CID 170027194) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
PubChem CID170027194
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name5-ethynyl-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/C22H20FN3O2/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/h1,5-10,15,27H,11-12H2,2-3H3,(H,24,26)
InChIKeyDVKHAGQOIDVGOB-UHFFFAOYSA-N
XLogP4.10
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The IUPAC name of 5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol (CID 170027194) is 5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The canonical SMILES for 5-ethynyl-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-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
The InChIKey is DVKHAGQOIDVGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/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/h1,5-10,15,27H,11-12H2,2-3H3,(H,24,26).
What are the key properties of 5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol?
5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol has a molecular weight of 377.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol is sourced from PubChem (CID 170027194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).