4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C28H29FN4O6 — CID 145385813

IUPAC4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=C2CCC2)C2C(O)(O)C2(O)O)CC1
InChIInChI=1S/C28H29FN4O6/c29-21-9-8-16(15-22-18-6-1-2-7-19(18)25(34)31-30-22)14-20(21)26(35)33-12-10-32(11-13-33)23(17-4-3-5-17)24-27(36,37)28(24,38)39/h1-2,6-9,14,24,36-39H,3-5,10-13,15H2,(H,31,34)
InChIKeyYUUJXSXUKBMOAX-UHFFFAOYSA-N
MW536.56 g/mol
LogP0.84
Rot. Bonds5

About 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 145385813) has the molecular formula C28H29FN4O6 and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID145385813
Molecular FormulaC28H29FN4O6
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=C2CCC2)C2C(O)(O)C2(O)O)CC1
InChIInChI=1S/C28H29FN4O6/c29-21-9-8-16(15-22-18-6-1-2-7-19(18)25(34)31-30-22)14-20(21)26(35)33-12-10-32(11-13-33)23(17-4-3-5-17)24-27(36,37)28(24,38)39/h1-2,6-9,14,24,36-39H,3-5,10-13,15H2,(H,31,34)
InChIKeyYUUJXSXUKBMOAX-UHFFFAOYSA-N
XLogP0.84
TPSA150.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]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
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
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-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
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
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
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-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
2-[(1S,2R)-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]cyclopropyl]acetic acid
CID 167952170

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 145385813) is 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=C2CCC2)C2C(O)(O)C2(O)O)CC1.
What is the InChIKey of 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is YUUJXSXUKBMOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O6/c29-21-9-8-16(15-22-18-6-1-2-7-19(18)25(34)31-30-22)14-20(21)26(35)33-12-10-32(11-13-33)23(17-4-3-5-17)24-27(36,37)28(24,38)39/h1-2,6-9,14,24,36-39H,3-5,10-13,15H2,(H,31,34).
What are the key properties of 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 536.56 g/mol, XLogP of 0.84, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 145385813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).