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

C26H19ClFN5O2 — CID 164623411

IUPAC4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(Cl)cc32)C1
InChIInChI=1S/C26H19ClFN5O2/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)
InChIKeyABSXLCJJXPXNDB-UHFFFAOYSA-N
MW487.92 g/mol
LogP4.31
Rot. Bonds3

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

4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 164623411) has the molecular formula C26H19ClFN5O2 and a molecular weight of 487.92 g/mol. Its IUPAC name is 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID164623411
Molecular FormulaC26H19ClFN5O2
Molecular Weight487.92 g/mol
Exact Mass487.12
IUPAC Name4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(Cl)cc32)C1
InChIInChI=1S/C26H19ClFN5O2/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)
InChIKeyABSXLCJJXPXNDB-UHFFFAOYSA-N
XLogP4.31
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 164623411) is 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(Cl)cc32)C1.
What is the InChIKey of 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is ABSXLCJJXPXNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O2/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-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 487.92 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(7-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 164623411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).