4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one

C23H18FN5O — CID 166667486

IUPAC4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCNc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1
InChIInChI=1S/C23H18FN5O/c1-25-23-26-19-9-7-14(12-21(19)27-23)17-10-13(6-8-18(17)24)11-20-15-4-2-3-5-16(15)22(30)29-28-20/h2-10,12H,11H2,1H3,(H,29,30)(H2,25,26,27)
InChIKeyVUCJNAXRWZEWAG-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.24
Rot. Bonds4

About 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 166667486) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID166667486
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCNc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1
InChIInChI=1S/C23H18FN5O/c1-25-23-26-19-9-7-14(12-21(19)27-23)17-10-13(6-8-18(17)24)11-20-15-4-2-3-5-16(15)22(30)29-28-20/h2-10,12H,11H2,1H3,(H,29,30)(H2,25,26,27)
InChIKeyVUCJNAXRWZEWAG-UHFFFAOYSA-N
XLogP4.24
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426159
[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
CID 175274580
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
CID 148789385
1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426179
oxetan-3-yl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
CID 160737624
[6-[2,4-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
CID 175274514
2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
CID 159279664
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
CID 145385826
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
4-[[4-fluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 167955461

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one (CID 166667486) is 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one is CNc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1.
What is the InChIKey of 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is VUCJNAXRWZEWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-25-23-26-19-9-7-14(12-21(19)27-23)17-10-13(6-8-18(17)24)11-20-15-4-2-3-5-16(15)22(30)29-28-20/h2-10,12H,11H2,1H3,(H,29,30)(H2,25,26,27).
What are the key properties of 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 399.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 166667486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).