2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C22H21F2N3O3 — CID 154868606

IUPAC2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESNC(=O)Cc1cccc2c1CCN(C(=O)C1CC(=O)N(c3c(F)cccc3F)C1)C2
InChIInChI=1S/C22H21F2N3O3/c23-17-5-2-6-18(24)21(17)27-12-15(10-20(27)29)22(30)26-8-7-16-13(9-19(25)28)3-1-4-14(16)11-26/h1-6,15H,7-12H2,(H2,25,28)
InChIKeyBRDNOZHVXMLKHT-UHFFFAOYSA-N
MW413.42 g/mol
LogP1.93
Rot. Bonds4

About 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 154868606) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID154868606
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESNC(=O)Cc1cccc2c1CCN(C(=O)C1CC(=O)N(c3c(F)cccc3F)C1)C2
InChIInChI=1S/C22H21F2N3O3/c23-17-5-2-6-18(24)21(17)27-12-15(10-20(27)29)22(30)26-8-7-16-13(9-19(25)28)3-1-4-14(16)11-26/h1-6,15H,7-12H2,(H2,25,28)
InChIKeyBRDNOZHVXMLKHT-UHFFFAOYSA-N
XLogP1.93
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one
CID 113192284
1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691551
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 113186748
1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
(4R)-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 95719384
4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 56894919
1-(2-ethyl-6-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186377
(4S)-4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 95932457
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-cyclopent-3-en-1-ylmethanone
CID 64766494

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 154868606) is 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is NC(=O)Cc1cccc2c1CCN(C(=O)C1CC(=O)N(c3c(F)cccc3F)C1)C2.
What is the InChIKey of 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is BRDNOZHVXMLKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c23-17-5-2-6-18(24)21(17)27-12-15(10-20(27)29)22(30)26-8-7-16-13(9-19(25)28)3-1-4-14(16)11-26/h1-6,15H,7-12H2,(H2,25,28).
What are the key properties of 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 413.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 154868606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).