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

C23H24FN5O4 — CID 71678482

IUPAC4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESCNCCC(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H24FN5O4/c1-25-9-8-20(30)28-10-12-29(13-11-28)23(32)18-14-15(6-7-19(18)24)33-22-17-5-3-2-4-16(17)21(31)26-27-22/h2-7,14,25H,8-13H2,1H3,(H,26,31)
InChIKeyRPEWLPDPIHEMNC-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.75
Rot. Bonds6

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

4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one (PubChem CID 71678482) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
PubChem CID71678482
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESCNCCC(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H24FN5O4/c1-25-9-8-20(30)28-10-12-29(13-11-28)23(32)18-14-15(6-7-19(18)24)33-22-17-5-3-2-4-16(17)21(31)26-27-22/h2-7,14,25H,8-13H2,1H3,(H,26,31)
InChIKeyRPEWLPDPIHEMNC-UHFFFAOYSA-N
XLogP1.75
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 141312130
4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one
CID 154441497
4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677986
4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71598779
4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 71678997
1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
CID 123889880
N-(2-acetamidoethyl)-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanamide
CID 129147553
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
CID 176580894
CID 176580894
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[4-fluoro-3-[4-[3-(3-iodophenyl)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 118905690
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one (CID 71678482) is 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one is CNCCC(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
The InChIKey is RPEWLPDPIHEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-25-9-8-20(30)28-10-12-29(13-11-28)23(32)18-14-15(6-7-19(18)24)33-22-17-5-3-2-4-16(17)21(31)26-27-22/h2-7,14,25H,8-13H2,1H3,(H,26,31).
What are the key properties of 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one?
4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one has a molecular weight of 453.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one is sourced from PubChem (CID 71678482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).