4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C27H23FN4O4 — CID 57405915

IUPAC4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1=O
InChIInChI=1S/C27H23FN4O4/c1-36-24-9-5-4-8-23(24)32-13-12-31(16-25(32)33)27(35)20-14-17(10-11-21(20)28)15-22-18-6-2-3-7-19(18)26(34)30-29-22/h2-11,14H,12-13,15-16H2,1H3,(H,30,34)
InChIKeyAVWQUEMDWFBGNV-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.15
Rot. Bonds5

About 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 57405915) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID57405915
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1=O
InChIInChI=1S/C27H23FN4O4/c1-36-24-9-5-4-8-23(24)32-13-12-31(16-25(32)33)27(35)20-14-17(10-11-21(20)28)15-22-18-6-2-3-7-19(18)26(34)30-29-22/h2-11,14H,12-13,15-16H2,1H3,(H,30,34)
InChIKeyAVWQUEMDWFBGNV-UHFFFAOYSA-N
XLogP3.15
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
3-[[4-fluoro-3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87477455
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 123495790
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
4-[[4-fluoro-3-[3-(2-hydroxypropan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261549
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 57405915) is 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is COc1ccccc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1=O.
What is the InChIKey of 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is AVWQUEMDWFBGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-36-24-9-5-4-8-23(24)32-13-12-31(16-25(32)33)27(35)20-14-17(10-11-21(20)28)15-22-18-6-2-3-7-19(18)26(34)30-29-22/h2-11,14H,12-13,15-16H2,1H3,(H,30,34).
What are the key properties of 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 486.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 57405915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).