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

C18H14ClFN2O3 — CID 175039954

IUPAC[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate
SMILESC[C@H](OC(N)=O)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C18H14ClFN2O3/c1-10(25-18(21)24)15-8-11-4-2-7-14(19)16(11)17(23)22(15)13-6-3-5-12(20)9-13/h2-10H,1H3,(H2,21,24)/t10-/m0/s1
InChIKeyGFLDZCSCMBIALZ-JTQLQIEISA-N
MW360.77 g/mol
LogP3.94
Rot. Bonds3

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

[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate (PubChem CID 175039954) 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] carbamate.

Molecular Properties

Compound Name[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate
PubChem CID175039954
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate
SMILESC[C@H](OC(N)=O)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C18H14ClFN2O3/c1-10(25-18(21)24)15-8-11-4-2-7-14(19)16(11)17(23)22(15)13-6-3-5-12(20)9-13/h2-10H,1H3,(H2,21,24)/t10-/m0/s1
InChIKeyGFLDZCSCMBIALZ-JTQLQIEISA-N
XLogP3.94
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate
CID 175036290
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate
CID 175601120
[(1S)-1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl] carbamate
CID 175601119
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate
CID 158658271
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one
CID 71232721
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
1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate
CID 174702666
1-(3-fluorophenyl)ethyl carbamate
CID 174605012

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate?
The IUPAC name of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate (CID 175039954) is [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate.
What is the SMILES notation for [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate?
The canonical SMILES for [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate is C[C@H](OC(N)=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] carbamate?
The InChIKey is GFLDZCSCMBIALZ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-10(25-18(21)24)15-8-11-4-2-7-14(19)16(11)17(23)22(15)13-6-3-5-12(20)9-13/h2-10H,1H3,(H2,21,24)/t10-/m0/s1.
What are the key properties of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate?
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate has a molecular weight of 360.77 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate is sourced from PubChem (CID 175039954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).