tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate

C22H22ClFN2O4 — CID 66819826

IUPACtert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1c(-c2cccc(Cl)c2)[nH]c(=O)c2cc(F)ccc12
InChIInChI=1S/C22H22ClFN2O4/c1-22(2,3)30-21(28)25-9-10-29-19-16-8-7-15(24)12-17(16)20(27)26-18(19)13-5-4-6-14(23)11-13/h4-8,11-12H,9-10H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyMCROFJFMODHNLS-UHFFFAOYSA-N
MW432.88 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate

tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate (PubChem CID 66819826) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate
PubChem CID66819826
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Nametert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1c(-c2cccc(Cl)c2)[nH]c(=O)c2cc(F)ccc12
InChIInChI=1S/C22H22ClFN2O4/c1-22(2,3)30-21(28)25-9-10-29-19-16-8-7-15(24)12-17(16)20(27)26-18(19)13-5-4-6-14(23)11-13/h4-8,11-12H,9-10H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyMCROFJFMODHNLS-UHFFFAOYSA-N
XLogP4.89
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate (CID 66819826) is tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1c(-c2cccc(Cl)c2)[nH]c(=O)c2cc(F)ccc12.
What is the InChIKey of tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate?
The InChIKey is MCROFJFMODHNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-22(2,3)30-21(28)25-9-10-29-19-16-8-7-15(24)12-17(16)20(27)26-18(19)13-5-4-6-14(23)11-13/h4-8,11-12H,9-10H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate?
tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate has a molecular weight of 432.88 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate is sourced from PubChem (CID 66819826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).