[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate

C22H22ClFN2O3 — CID 175036290

IUPAC[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H22ClFN2O3/c1-13(29-21(28)25-22(2,3)4)18-11-14-7-5-10-17(23)19(14)20(27)26(18)16-9-6-8-15(24)12-16/h5-13H,1-4H3,(H,25,28)/t13-/m0/s1
InChIKeyFQSJXIIJDOUDSF-ZDUSSCGKSA-N
MW416.88 g/mol
LogP5.37
Rot. Bonds3

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

[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate (PubChem CID 175036290) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate
PubChem CID175036290
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H22ClFN2O3/c1-13(29-21(28)25-22(2,3)4)18-11-14-7-5-10-17(23)19(14)20(27)26(18)16-9-6-8-15(24)12-16/h5-13H,1-4H3,(H,25,28)/t13-/m0/s1
InChIKeyFQSJXIIJDOUDSF-ZDUSSCGKSA-N
XLogP5.37
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate (CID 175036290) is [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate is C[C@H](OC(=O)NC(C)(C)C)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] N-tert-butylcarbamate?
The InChIKey is FQSJXIIJDOUDSF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-13(29-21(28)25-22(2,3)4)18-11-14-7-5-10-17(23)19(14)20(27)26(18)16-9-6-8-15(24)12-16/h5-13H,1-4H3,(H,25,28)/t13-/m0/s1.
What are the key properties of [(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate?
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate has a molecular weight of 416.88 g/mol, XLogP of 5.37, 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] N-tert-butylcarbamate is sourced from PubChem (CID 175036290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).