2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one

C21H19N5O2 — CID 51492726

IUPAC2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N5O2/c27-19(13-26-21(28)15-7-2-1-6-14(15)12-22-26)25-11-5-10-18(25)20-23-16-8-3-4-9-17(16)24-20/h1-4,6-9,12,18H,5,10-11,13H2,(H,23,24)/t18-/m1/s1
InChIKeyMDSCBBYYMAYFNN-GOSISDBHSA-N
MW373.42 g/mol
LogP2.64
Rot. Bonds3

About 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 51492726) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID51492726
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N5O2/c27-19(13-26-21(28)15-7-2-1-6-14(15)12-22-26)25-11-5-10-18(25)20-23-16-8-3-4-9-17(16)24-20/h1-4,6-9,12,18H,5,10-11,13H2,(H,23,24)/t18-/m1/s1
InChIKeyMDSCBBYYMAYFNN-GOSISDBHSA-N
XLogP2.64
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 51492726) is 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one is O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is MDSCBBYYMAYFNN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-19(13-26-21(28)15-7-2-1-6-14(15)12-22-26)25-11-5-10-18(25)20-23-16-8-3-4-9-17(16)24-20/h1-4,6-9,12,18H,5,10-11,13H2,(H,23,24)/t18-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 373.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 51492726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).