4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride

C17H16ClFN3O5S- — CID 166523641

IUPAC4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride
SMILESCOc1cc2c(-c3ccc(CNS(=O)[O-])c(F)c3)n[nH]c(=O)c2cc1OC.Cl
InChIInChI=1S/C17H16FN3O5S.ClH/c1-25-14-6-11-12(7-15(14)26-2)17(22)21-20-16(11)9-3-4-10(13(18)5-9)8-19-27(23)24;/h3-7,19H,8H2,1-2H3,(H,21,22)(H,23,24);1H/p-1
InChIKeySBNXLGXLVAEYJW-UHFFFAOYSA-M
MW428.85 g/mol
LogP2.05
Rot. Bonds6

About 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride

4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride (PubChem CID 166523641) has the molecular formula C17H16ClFN3O5S- and a molecular weight of 428.85 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride.

Molecular Properties

Compound Name4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride
PubChem CID166523641
Molecular FormulaC17H16ClFN3O5S-
Molecular Weight428.85 g/mol
Exact Mass428.05
IUPAC Name4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride
SMILESCOc1cc2c(-c3ccc(CNS(=O)[O-])c(F)c3)n[nH]c(=O)c2cc1OC.Cl
InChIInChI=1S/C17H16FN3O5S.ClH/c1-25-14-6-11-12(7-15(14)26-2)17(22)21-20-16(11)9-3-4-10(13(18)5-9)8-19-27(23)24;/h3-7,19H,8H2,1-2H3,(H,21,22)(H,23,24);1H/p-1
InChIKeySBNXLGXLVAEYJW-UHFFFAOYSA-M
XLogP2.05
TPSA116.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride 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 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride?
The IUPAC name of 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride (CID 166523641) is 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride.
What is the SMILES notation for 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride?
The canonical SMILES for 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride is COc1cc2c(-c3ccc(CNS(=O)[O-])c(F)c3)n[nH]c(=O)c2cc1OC.Cl.
What is the InChIKey of 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride?
The InChIKey is SBNXLGXLVAEYJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16FN3O5S.ClH/c1-25-14-6-11-12(7-15(14)26-2)17(22)21-20-16(11)9-3-4-10(13(18)5-9)8-19-27(23)24;/h3-7,19H,8H2,1-2H3,(H,21,22)(H,23,24);1H/p-1.
What are the key properties of 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride?
4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride has a molecular weight of 428.85 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride is sourced from PubChem (CID 166523641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).