4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C28H32FN5O2 — CID 175186961

IUPAC4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCC(CN1C=CCC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C28H32FN5O2/c1-2-21(19-32-11-5-6-12-32)33-13-15-34(16-14-33)28(36)24-17-20(9-10-25(24)29)18-26-22-7-3-4-8-23(22)27(35)31-30-26/h3-5,7-11,17,21H,2,6,12-16,18-19H2,1H3,(H,31,35)
InChIKeyLOIKNLCCYGYOMG-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.41
Rot. Bonds7

About 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175186961) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID175186961
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCC(CN1C=CCC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C28H32FN5O2/c1-2-21(19-32-11-5-6-12-32)33-13-15-34(16-14-33)28(36)24-17-20(9-10-25(24)29)18-26-22-7-3-4-8-23(22)27(35)31-30-26/h3-5,7-11,17,21H,2,6,12-16,18-19H2,1H3,(H,31,35)
InChIKeyLOIKNLCCYGYOMG-UHFFFAOYSA-N
XLogP3.41
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one 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

4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
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-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
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
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
CID 176580894
CID 176580894
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 145385813
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 175186961) is 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CCC(CN1C=CCC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LOIKNLCCYGYOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-2-21(19-32-11-5-6-12-32)33-13-15-34(16-14-33)28(36)24-17-20(9-10-25(24)29)18-26-22-7-3-4-8-23(22)27(35)31-30-26/h3-5,7-11,17,21H,2,6,12-16,18-19H2,1H3,(H,31,35).
What are the key properties of 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 489.60 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[1-(2,3-dihydropyrrol-1-yl)butan-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175186961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).