[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid

C18H14ClFN2O3 — CID 137463939

IUPAC[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C18H14ClFN2O3/c1-10(21-18(24)25)15-8-11-4-2-7-14(19)16(11)17(23)22(15)13-6-3-5-12(20)9-13/h2-10,21H,1H3,(H,24,25)/t10-/m0/s1
InChIKeyLBENOSKCRUWBRP-JTQLQIEISA-N
MW360.77 g/mol
LogP4.11
Rot. Bonds3

About [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid

[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid (PubChem CID 137463939) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
PubChem CID137463939
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C18H14ClFN2O3/c1-10(21-18(24)25)15-8-11-4-2-7-14(19)16(11)17(23)22(15)13-6-3-5-12(20)9-13/h2-10,21H,1H3,(H,24,25)/t10-/m0/s1
InChIKeyLBENOSKCRUWBRP-JTQLQIEISA-N
XLogP4.11
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate
CID 175039954
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate
CID 175036290
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
CID 118344671
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one
CID 71232721
[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
CID 90235469
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 123385796
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide
CID 123957277
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 137464819
2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 86698490
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide
CID 123248712

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid (CID 137463939) is [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid?
The InChIKey is LBENOSKCRUWBRP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-10(21-18(24)25)15-8-11-4-2-7-14(19)16(11)17(23)22(15)13-6-3-5-12(20)9-13/h2-10,21H,1H3,(H,24,25)/t10-/m0/s1.
What are the key properties of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid?
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid has a molecular weight of 360.77 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 137463939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).