4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one

C27H31FN4O4 — CID 71677986

IUPAC4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESCCCC(CCC)C(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C27H31FN4O4/c1-3-7-18(8-4-2)26(34)31-13-15-32(16-14-31)27(35)22-17-19(11-12-23(22)28)36-25-21-10-6-5-9-20(21)24(33)29-30-25/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3,(H,29,33)
InChIKeyCHXYXNZBWLVUFO-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.36
Rot. Bonds8

About 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one

4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one (PubChem CID 71677986) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
PubChem CID71677986
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESCCCC(CCC)C(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C27H31FN4O4/c1-3-7-18(8-4-2)26(34)31-13-15-32(16-14-31)27(35)22-17-19(11-12-23(22)28)36-25-21-10-6-5-9-20(21)24(33)29-30-25/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3,(H,29,33)
InChIKeyCHXYXNZBWLVUFO-UHFFFAOYSA-N
XLogP4.36
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71678482
4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one
CID 154441497
4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 141312130
4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71598779
1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
CID 123889880
ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219735
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[3-[4-(furan-3-carbonyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677985
4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 175186961
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 71678997
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one (CID 71677986) is 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one is CCCC(CCC)C(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The InChIKey is CHXYXNZBWLVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-3-7-18(8-4-2)26(34)31-13-15-32(16-14-31)27(35)22-17-19(11-12-23(22)28)36-25-21-10-6-5-9-20(21)24(33)29-30-25/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3,(H,29,33).
What are the key properties of 4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one has a molecular weight of 494.57 g/mol, XLogP of 4.36, 8 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-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one is sourced from PubChem (CID 71677986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).