2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide

C11H10ClFN2O2 — CID 146094664

IUPAC2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide
SMILESO=C(CCl)Nc1ccc2c(c1F)CCNC2=O
InChIInChI=1S/C11H10ClFN2O2/c12-5-9(16)15-8-2-1-7-6(10(8)13)3-4-14-11(7)17/h1-2H,3-5H2,(H,14,17)(H,15,16)
InChIKeyARMJTUNRVSOOPD-UHFFFAOYSA-N
MW256.66 g/mol
LogP1.29
Rot. Bonds2

About 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide

2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide (PubChem CID 146094664) has the molecular formula C11H10ClFN2O2 and a molecular weight of 256.66 g/mol. Its IUPAC name is 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide
PubChem CID146094664
Molecular FormulaC11H10ClFN2O2
Molecular Weight256.66 g/mol
Exact Mass256.04
IUPAC Name2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide
SMILESO=C(CCl)Nc1ccc2c(c1F)CCNC2=O
InChIInChI=1S/C11H10ClFN2O2/c12-5-9(16)15-8-2-1-7-6(10(8)13)3-4-14-11(7)17/h1-2H,3-5H2,(H,14,17)(H,15,16)
InChIKeyARMJTUNRVSOOPD-UHFFFAOYSA-N
XLogP1.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Allyl-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11529998
2-chloro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 11572524
3-chloro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 11543714
N-(5-Ethyl-6-oxo-5,6-dihydro-phenanthridin-9-yl)-2,2,2-trifluoro-acetamide
CID 10336953
7-Amino-1,2,3,4-tetrahydroisoquinolin-1-one
CID 13152844
4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901349
2,6-difluoro-N-(2-propionyl-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 16942942
N-(1-oxo-1,2-dihydroisoquinolin-6-yl)-2-phenylacetamide
CID 46890642
4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide
CID 117072294
4-(2-chloroacetamido)-N,N-diethylbenzamide
CID 2110937
4-(2-chloroacetamido)-N,N-dimethylbenzamide
CID 2104083
7-amino-6-fluoro-3,4-dihydroisoquinolin-1(2H)-one
CID 10773701

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide?
The IUPAC name of 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide (CID 146094664) is 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide?
The canonical SMILES for 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide is O=C(CCl)Nc1ccc2c(c1F)CCNC2=O.
What is the InChIKey of 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide?
The InChIKey is ARMJTUNRVSOOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O2/c12-5-9(16)15-8-2-1-7-6(10(8)13)3-4-14-11(7)17/h1-2H,3-5H2,(H,14,17)(H,15,16).
What are the key properties of 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide?
2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide has a molecular weight of 256.66 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)acetamide is sourced from PubChem (CID 146094664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).