4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C29H27F2N5O3 — CID 56655432

IUPAC4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(Nc1ccccc1F)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C29H27F2N5O3/c1-18(32-25-9-5-4-8-24(25)31)28(38)35-12-14-36(15-13-35)29(39)22-16-19(10-11-23(22)30)17-26-20-6-2-3-7-21(20)27(37)34-33-26/h2-11,16,18,32H,12-15,17H2,1H3,(H,34,37)
InChIKeyOCHDTGAMDGBKNJ-UHFFFAOYSA-N
MW531.56 g/mol
LogP3.58
Rot. Bonds6

About 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 56655432) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID56655432
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC Name4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(Nc1ccccc1F)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C29H27F2N5O3/c1-18(32-25-9-5-4-8-24(25)31)28(38)35-12-14-36(15-13-35)29(39)22-16-19(10-11-23(22)30)17-26-20-6-2-3-7-21(20)27(37)34-33-26/h2-11,16,18,32H,12-15,17H2,1H3,(H,34,37)
InChIKeyOCHDTGAMDGBKNJ-UHFFFAOYSA-N
XLogP3.58
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 56655432) is 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC(Nc1ccccc1F)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is OCHDTGAMDGBKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-18(32-25-9-5-4-8-24(25)31)28(38)35-12-14-36(15-13-35)29(39)22-16-19(10-11-23(22)30)17-26-20-6-2-3-7-21(20)27(37)34-33-26/h2-11,16,18,32H,12-15,17H2,1H3,(H,34,37).
What are the key properties of 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 531.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56655432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).