4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C26H19F2N5O2 — CID 164622316

IUPAC4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(F)cc32)C1
InChIInChI=1S/C26H19F2N5O2/c27-16-6-8-21-23(13-16)33-10-9-32(14-24(33)29-21)26(35)19-11-15(5-7-20(19)28)12-22-17-3-1-2-4-18(17)25(34)31-30-22/h1-8,11,13H,9-10,12,14H2,(H,31,34)
InChIKeyJROYDROPQKIEGP-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.80
Rot. Bonds3

About 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 164622316) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID164622316
Molecular FormulaC26H19F2N5O2
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(F)cc32)C1
InChIInChI=1S/C26H19F2N5O2/c27-16-6-8-21-23(13-16)33-10-9-32(14-24(33)29-21)26(35)19-11-15(5-7-20(19)28)12-22-17-3-1-2-4-18(17)25(34)31-30-22/h1-8,11,13H,9-10,12,14H2,(H,31,34)
InChIKeyJROYDROPQKIEGP-UHFFFAOYSA-N
XLogP3.80
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 164622316) is 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(F)cc32)C1.
What is the InChIKey of 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is JROYDROPQKIEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c27-16-6-8-21-23(13-16)33-10-9-32(14-24(33)29-21)26(35)19-11-15(5-7-20(19)28)12-22-17-3-1-2-4-18(17)25(34)31-30-22/h1-8,11,13H,9-10,12,14H2,(H,31,34).
What are the key properties of 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 471.47 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 164622316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).