4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

C21H21F2N3O — CID 52937732

IUPAC4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCN1CCC[C@@H]1Cn1nc(Cc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O/c1-25-10-4-5-15(25)13-26-21(27)17-7-3-2-6-16(17)20(24-26)12-14-8-9-18(22)19(23)11-14/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/t15-/m1/s1
InChIKeyGFOPLENUCATIPC-OAHLLOKOSA-N
MW369.42 g/mol
LogP3.36
Rot. Bonds4

About 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one

4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (PubChem CID 52937732) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
PubChem CID52937732
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
SMILESCN1CCC[C@@H]1Cn1nc(Cc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O/c1-25-10-4-5-15(25)13-26-21(27)17-7-3-2-6-16(17)20(24-26)12-14-8-9-18(22)19(23)11-14/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/t15-/m1/s1
InChIKeyGFOPLENUCATIPC-OAHLLOKOSA-N
XLogP3.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one (CID 52937732) is 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is CN1CCC[C@@H]1Cn1nc(Cc2ccc(F)c(F)c2)c2ccccc2c1=O.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
The InChIKey is GFOPLENUCATIPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-25-10-4-5-15(25)13-26-21(27)17-7-3-2-6-16(17)20(24-26)12-14-8-9-18(22)19(23)11-14/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/t15-/m1/s1.
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one?
4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one has a molecular weight of 369.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 52937732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).