7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one

C22H20F2N2O2S — CID 146018269

IUPAC7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one
SMILESO=C(CCS)N1CC[C@@H](c2cc3ccc(-c4ccc(F)cc4F)cc3c(=O)[nH]2)C1
InChIInChI=1S/C22H20F2N2O2S/c23-16-3-4-17(19(24)11-16)13-1-2-14-10-20(25-22(28)18(14)9-13)15-5-7-26(12-15)21(27)6-8-29/h1-4,9-11,15,29H,5-8,12H2,(H,25,28)/t15-/m1/s1
InChIKeyTZIXTWQVFLQJRR-OAHLLOKOSA-N
MW414.48 g/mol
LogP4.11
Rot. Bonds4

About 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one

7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one (PubChem CID 146018269) has the molecular formula C22H20F2N2O2S and a molecular weight of 414.48 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one
PubChem CID146018269
Molecular FormulaC22H20F2N2O2S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one
SMILESO=C(CCS)N1CC[C@@H](c2cc3ccc(-c4ccc(F)cc4F)cc3c(=O)[nH]2)C1
InChIInChI=1S/C22H20F2N2O2S/c23-16-3-4-17(19(24)11-16)13-1-2-14-10-20(25-22(28)18(14)9-13)15-5-7-26(12-15)21(27)6-8-29/h1-4,9-11,15,29H,5-8,12H2,(H,25,28)/t15-/m1/s1
InChIKeyTZIXTWQVFLQJRR-OAHLLOKOSA-N
XLogP4.11
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one?
The IUPAC name of 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one (CID 146018269) is 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one is O=C(CCS)N1CC[C@@H](c2cc3ccc(-c4ccc(F)cc4F)cc3c(=O)[nH]2)C1.
What is the InChIKey of 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one?
The InChIKey is TZIXTWQVFLQJRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F2N2O2S/c23-16-3-4-17(19(24)11-16)13-1-2-14-10-20(25-22(28)18(14)9-13)15-5-7-26(12-15)21(27)6-8-29/h1-4,9-11,15,29H,5-8,12H2,(H,25,28)/t15-/m1/s1.
What are the key properties of 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one?
7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one has a molecular weight of 414.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-3-[(3R)-1-(3-sulfanylpropanoyl)pyrrolidin-3-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 146018269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).