2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide

C22H16BrFN4O2 — CID 45140505

IUPAC2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide
SMILESO=C(Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12)Nc1ccccn1
InChIInChI=1S/C22H16BrFN4O2/c23-15-9-8-14(18(24)11-15)13-28-22(30)17-6-2-1-5-16(17)19(27-28)12-21(29)26-20-7-3-4-10-25-20/h1-11H,12-13H2,(H,25,26,29)
InChIKeyDTWBCBOGJYKWHI-UHFFFAOYSA-N
MW467.30 g/mol
LogP3.92
Rot. Bonds5

About 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide

2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide (PubChem CID 45140505) has the molecular formula C22H16BrFN4O2 and a molecular weight of 467.30 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide
PubChem CID45140505
Molecular FormulaC22H16BrFN4O2
Molecular Weight467.30 g/mol
Exact Mass466.04
IUPAC Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide
SMILESO=C(Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12)Nc1ccccn1
InChIInChI=1S/C22H16BrFN4O2/c23-15-9-8-14(18(24)11-15)13-28-22(30)17-6-2-1-5-16(17)19(27-28)12-21(29)26-20-7-3-4-10-25-20/h1-11H,12-13H2,(H,25,26,29)
InChIKeyDTWBCBOGJYKWHI-UHFFFAOYSA-N
XLogP3.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-Bromo-2-pyridinyl)-1-naphthamide
CID 593268
PETT deriv. 15
CID 492704
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
N-(5-bromopyridin-2-yl)-3-(4-oxoquinazolin-3(4H)-yl)propanamide
CID 16426130
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
N-(5-bromopyridin-2-yl)naphthalene-2-carboxamide
CID 792421
2-(1-oxo-4-phenylphthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 1125223
4-bromo-2-methyl-N-pyridin-2-ylbenzamide
CID 47265818
N-(5-bromo-2-pyridinyl)-2-methylbenzamide
CID 799673
N-benzyl-2-(4-bromophenyl)-N-pyridin-2-ylacetamide
CID 1124075
3-[(3-Fluoro-benzoyl)-hydrazono]-N-(4-methyl-pyridin-2-yl)-butyramide
CID 9592180

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide (CID 45140505) is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide is O=C(Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12)Nc1ccccn1.
What is the InChIKey of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide?
The InChIKey is DTWBCBOGJYKWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN4O2/c23-15-9-8-14(18(24)11-15)13-28-22(30)17-6-2-1-5-16(17)19(27-28)12-21(29)26-20-7-3-4-10-25-20/h1-11H,12-13H2,(H,25,26,29).
What are the key properties of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide?
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide has a molecular weight of 467.30 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 45140505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).