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

C27H22FN5O2 — CID 164622937

IUPAC4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCc1ccc2nc3n(c2c1)CCN(C(=O)c1cc(Cc2n[nH]c(=O)c4ccccc24)ccc1F)C3
InChIInChI=1S/C27H22FN5O2/c1-16-6-9-22-24(12-16)33-11-10-32(15-25(33)29-22)27(35)20-13-17(7-8-21(20)28)14-23-18-4-2-3-5-19(18)26(34)31-30-23/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,34)
InChIKeyAIPDWZSAAUJOIQ-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.97
Rot. Bonds3

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

4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 164622937) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(7-methyl-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-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID164622937
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCc1ccc2nc3n(c2c1)CCN(C(=O)c1cc(Cc2n[nH]c(=O)c4ccccc24)ccc1F)C3
InChIInChI=1S/C27H22FN5O2/c1-16-6-9-22-24(12-16)33-11-10-32(15-25(33)29-22)27(35)20-13-17(7-8-21(20)28)14-23-18-4-2-3-5-19(18)26(34)31-30-23/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,34)
InChIKeyAIPDWZSAAUJOIQ-UHFFFAOYSA-N
XLogP3.97
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(7-methyl-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-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 164622937) is 4-[[4-fluoro-3-(7-methyl-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-methyl-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-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is Cc1ccc2nc3n(c2c1)CCN(C(=O)c1cc(Cc2n[nH]c(=O)c4ccccc24)ccc1F)C3.
What is the InChIKey of 4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is AIPDWZSAAUJOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-16-6-9-22-24(12-16)33-11-10-32(15-25(33)29-22)27(35)20-13-17(7-8-21(20)28)14-23-18-4-2-3-5-19(18)26(34)31-30-23/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,34).
What are the key properties of 4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(7-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 467.50 g/mol, XLogP of 3.97, 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-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 164622937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).