4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C21H19FN4O2 — CID 67816353

IUPAC4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C21H19FN4O2/c22-18-6-5-12(7-17(18)21(28)26-11-13-9-14(26)10-23-13)8-19-15-3-1-2-4-16(15)20(27)25-24-19/h1-7,13-14,23H,8-11H2,(H,25,27)/t13-,14-/m0/s1
InChIKeyIEWBOHITVMAIHU-KBPBESRZSA-N
MW378.41 g/mol
LogP1.84
Rot. Bonds3

About 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 67816353) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID67816353
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C21H19FN4O2/c22-18-6-5-12(7-17(18)21(28)26-11-13-9-14(26)10-23-13)8-19-15-3-1-2-4-16(15)20(27)25-24-19/h1-7,13-14,23H,8-11H2,(H,25,27)/t13-,14-/m0/s1
InChIKeyIEWBOHITVMAIHU-KBPBESRZSA-N
XLogP1.84
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
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-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 67816353) is 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IEWBOHITVMAIHU-KBPBESRZSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-18-6-5-12(7-17(18)21(28)26-11-13-9-14(26)10-23-13)8-19-15-3-1-2-4-16(15)20(27)25-24-19/h1-7,13-14,23H,8-11H2,(H,25,27)/t13-,14-/m0/s1.
What are the key properties of 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 378.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 67816353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).