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

C25H25FN4O4 — CID 25128834

IUPAC4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C25H25FN4O4/c26-21-6-5-16(14-22-18-3-1-2-4-19(18)23(31)28-27-22)13-20(21)25(33)30-10-8-29(9-11-30)24(32)17-7-12-34-15-17/h1-6,13,17H,7-12,14-15H2,(H,28,31)
InChIKeyLFBIBRZDFVGXGR-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.97
Rot. Bonds4

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

4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25128834) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25128834
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C25H25FN4O4/c26-21-6-5-16(14-22-18-3-1-2-4-19(18)23(31)28-27-22)13-20(21)25(33)30-10-8-29(9-11-30)24(32)17-7-12-34-15-17/h1-6,13,17H,7-12,14-15H2,(H,28,31)
InChIKeyLFBIBRZDFVGXGR-UHFFFAOYSA-N
XLogP1.97
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

Olaparib
CID 23725625
Azd-2461
CID 44199317
4-((4-Fluoro-3-(piperazine-1-carbonyl)phenyl)methyl)-1,2-dihydrophthalazin-1-one
CID 11726399
4-({4-Fluoro-3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133631
4-({4-Fluoro-3-[(4-propanoylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133976
4-({3-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133630
4-[(4-Fluoro-3-{[4-(oxolan-2-ylcarbonyl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25133978
4-({3-[(4-Acetyl-1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25132610
4-[[3-(Piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132612
4-[(4-Fluoro-3-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25133629
4-({3-[(4-Ethylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133632
4-({4-Fluoro-3-[(4-propylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133633

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 25128834) is 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LFBIBRZDFVGXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c26-21-6-5-16(14-22-18-3-1-2-4-19(18)23(31)28-27-22)13-20(21)25(33)30-10-8-29(9-11-30)24(32)17-7-12-34-15-17/h1-6,13,17H,7-12,14-15H2,(H,28,31).
What are the key properties of 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 464.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(oxolane-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25128834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).