[(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate

C21H20FN3O5S — CID 129225792

IUPAC[(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate
SMILESO=C(OS(=O)(=O)C[C@H]1CCNC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C21H20FN3O5S/c22-18-6-5-13(10-19-15-3-1-2-4-16(15)20(26)25-24-19)9-17(18)21(27)30-31(28,29)12-14-7-8-23-11-14/h1-6,9,14,23H,7-8,10-12H2,(H,25,26)/t14-/m0/s1
InChIKeyLCRNCMKTAFVWNV-AWEZNQCLSA-N
MW445.47 g/mol
LogP1.75
Rot. Bonds6

About [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate

[(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate (PubChem CID 129225792) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate
PubChem CID129225792
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name[(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate
SMILESO=C(OS(=O)(=O)C[C@H]1CCNC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C21H20FN3O5S/c22-18-6-5-13(10-19-15-3-1-2-4-16(15)20(26)25-24-19)9-17(18)21(27)30-31(28,29)12-14-7-8-23-11-14/h1-6,9,14,23H,7-8,10-12H2,(H,25,26)/t14-/m0/s1
InChIKeyLCRNCMKTAFVWNV-AWEZNQCLSA-N
XLogP1.75
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 67816353
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
2-fluoro-N-[2-(oxan-4-yl)ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 166090263
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 153339035
4-[[3-[1-(2-chloroacetyl)piperidine-4-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177118656
N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 57406443
4-[[4-fluoro-3-[4-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977

Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate?
The IUPAC name of [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate (CID 129225792) is [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate?
The canonical SMILES for [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate is O=C(OS(=O)(=O)C[C@H]1CCNC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate?
The InChIKey is LCRNCMKTAFVWNV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c22-18-6-5-13(10-19-15-3-1-2-4-16(15)20(26)25-24-19)9-17(18)21(27)30-31(28,29)12-14-7-8-23-11-14/h1-6,9,14,23H,7-8,10-12H2,(H,25,26)/t14-/m0/s1.
What are the key properties of [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate?
[(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate has a molecular weight of 445.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl]methylsulfonyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate is sourced from PubChem (CID 129225792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).