2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide

C15H16FN3O2 — CID 167977687

IUPAC2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide
SMILESO=C(Nc1ccc2c(=O)[nH]ccc2c1)C(F)C1CCNC1
InChIInChI=1S/C15H16FN3O2/c16-13(10-3-5-17-8-10)15(21)19-11-1-2-12-9(7-11)4-6-18-14(12)20/h1-2,4,6-7,10,13,17H,3,5,8H2,(H,18,20)(H,19,21)
InChIKeyPPTQFCQDVAOMCA-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.41
Rot. Bonds3

About 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide

2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide (PubChem CID 167977687) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide
PubChem CID167977687
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide
SMILESO=C(Nc1ccc2c(=O)[nH]ccc2c1)C(F)C1CCNC1
InChIInChI=1S/C15H16FN3O2/c16-13(10-3-5-17-8-10)15(21)19-11-1-2-12-9(7-11)4-6-18-14(12)20/h1-2,4,6-7,10,13,17H,3,5,8H2,(H,18,20)(H,19,21)
InChIKeyPPTQFCQDVAOMCA-UHFFFAOYSA-N
XLogP1.41
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-oxo-2H-isoquinolin-6-yl)cyclohexanecarboxamide
CID 152967795
2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide
CID 46185121
6-(azepan-4-ylamino)-2H-isoquinolin-1-one
CID 59290710
N-(1-oxo-2H-isoquinolin-6-yl)-2-(5-oxopyrrolidin-2-yl)acetamide
CID 155952939
(2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide
CID 86270580
2,5-dichloro-N-(1-oxo-2H-isoquinolin-6-yl)thiophene-3-carboxamide
CID 24863364
N-(1H-indol-5-yl)piperidine-3-carboxamide
CID 61248015
6-(1-cyclopentylethyl)-2H-isoquinolin-1-one
CID 146431995
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
6-cyclopropyl-2H-isoquinolin-1-one
CID 90054240
1-oxo-2H-isoquinoline-6-carboxamide
CID 22175306
(3S)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperidine-3-carboxamide
CID 59756651

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide?
The IUPAC name of 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide (CID 167977687) is 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide.
What is the SMILES notation for 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide?
The canonical SMILES for 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide is O=C(Nc1ccc2c(=O)[nH]ccc2c1)C(F)C1CCNC1.
What is the InChIKey of 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide?
The InChIKey is PPTQFCQDVAOMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c16-13(10-3-5-17-8-10)15(21)19-11-1-2-12-9(7-11)4-6-18-14(12)20/h1-2,4,6-7,10,13,17H,3,5,8H2,(H,18,20)(H,19,21).
What are the key properties of 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide?
2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide has a molecular weight of 289.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 167977687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).