(Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide

C26H28FN5O3 — CID 71484025

IUPAC(Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide
SMILESCCN1CCN(C(=O)/C(C)=C\C(=O)Nc2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C26H28FN5O3/c1-3-31-10-12-32(13-11-31)26(35)17(2)14-24(33)28-23-16-18(8-9-21(23)27)15-22-19-6-4-5-7-20(19)25(34)30-29-22/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,28,33)(H,30,34)/b17-14-
InChIKeyUUZCKZPPXIVOAX-VKAVYKQESA-N
MW477.54 g/mol
LogP2.70
Rot. Bonds6

About (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide

(Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide (PubChem CID 71484025) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide
PubChem CID71484025
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name(Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide
SMILESCCN1CCN(C(=O)/C(C)=C\C(=O)Nc2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C26H28FN5O3/c1-3-31-10-12-32(13-11-31)26(35)17(2)14-24(33)28-23-16-18(8-9-21(23)27)15-22-19-6-4-5-7-20(19)25(34)30-29-22/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,28,33)(H,30,34)/b17-14-
InChIKeyUUZCKZPPXIVOAX-VKAVYKQESA-N
XLogP2.70
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
N'-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-N-(2-methoxyphenyl)pentanediamide
CID 71483989
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide
CID 71483929
N'-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-N-(furan-2-ylmethyl)pentanediamide
CID 71483988
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
CID 145385826

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide?
The IUPAC name of (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide (CID 71484025) is (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide?
The canonical SMILES for (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide is CCN1CCN(C(=O)/C(C)=C\C(=O)Nc2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide?
The InChIKey is UUZCKZPPXIVOAX-VKAVYKQESA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-3-31-10-12-32(13-11-31)26(35)17(2)14-24(33)28-23-16-18(8-9-21(23)27)15-22-19-6-4-5-7-20(19)25(34)30-29-22/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,28,33)(H,30,34)/b17-14-.
What are the key properties of (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide?
(Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide has a molecular weight of 477.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 71484025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).