2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate

C22H17F2N3O2 — CID 155346089

IUPAC2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate
SMILESC/N=C/c1cccc(-c2nn(-c3c(F)cccc3F)c(=O)c3ccccc23)c1.O
InChIInChI=1S/C22H15F2N3O.H2O/c1-25-13-14-6-4-7-15(12-14)20-16-8-2-3-9-17(16)22(28)27(26-20)21-18(23)10-5-11-19(21)24;/h2-13H,1H3;1H2/b25-13+;
InChIKeyYUIANCMCBABGKJ-FEIRLWDVSA-N
MW393.39 g/mol
LogP3.55
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate

2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate (PubChem CID 155346089) has the molecular formula C22H17F2N3O2 and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate
PubChem CID155346089
Molecular FormulaC22H17F2N3O2
Molecular Weight393.39 g/mol
Exact Mass393.13
IUPAC Name2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate
SMILESC/N=C/c1cccc(-c2nn(-c3c(F)cccc3F)c(=O)c3ccccc23)c1.O
InChIInChI=1S/C22H15F2N3O.H2O/c1-25-13-14-6-4-7-15(12-14)20-16-8-2-3-9-17(16)22(28)27(26-20)21-18(23)10-5-11-19(21)24;/h2-13H,1H3;1H2/b25-13+;
InChIKeyYUIANCMCBABGKJ-FEIRLWDVSA-N
XLogP3.55
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate (CID 155346089) is 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate is C/N=C/c1cccc(-c2nn(-c3c(F)cccc3F)c(=O)c3ccccc23)c1.O.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate?
The InChIKey is YUIANCMCBABGKJ-FEIRLWDVSA-N. The full InChI is InChI=1S/C22H15F2N3O.H2O/c1-25-13-14-6-4-7-15(12-14)20-16-8-2-3-9-17(16)22(28)27(26-20)21-18(23)10-5-11-19(21)24;/h2-13H,1H3;1H2/b25-13+;.
What are the key properties of 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate?
2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate has a molecular weight of 393.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate is sourced from PubChem (CID 155346089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).