tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate

C25H28BrFN2O3 — CID 22175914

IUPACtert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C25H28BrFN2O3/c1-15(2)14-29-21(13-28-24(31)32-25(3,4)5)22(16-6-9-18(27)10-7-16)20-12-17(26)8-11-19(20)23(29)30/h6-12,15H,13-14H2,1-5H3,(H,28,31)
InChIKeyXXIKTOAYRAFAAY-UHFFFAOYSA-N
MW503.41 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate (PubChem CID 22175914) has the molecular formula C25H28BrFN2O3 and a molecular weight of 503.41 g/mol. Its IUPAC name is tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
PubChem CID22175914
Molecular FormulaC25H28BrFN2O3
Molecular Weight503.41 g/mol
Exact Mass502.13
IUPAC Nametert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C25H28BrFN2O3/c1-15(2)14-29-21(13-28-24(31)32-25(3,4)5)22(16-6-9-18(27)10-7-16)20-12-17(26)8-11-19(20)23(29)30/h6-12,15H,13-14H2,1-5H3,(H,28,31)
InChIKeyXXIKTOAYRAFAAY-UHFFFAOYSA-N
XLogP6.25
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate (CID 22175914) is tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate is CC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The InChIKey is XXIKTOAYRAFAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrFN2O3/c1-15(2)14-29-21(13-28-24(31)32-25(3,4)5)22(16-6-9-18(27)10-7-16)20-12-17(26)8-11-19(20)23(29)30/h6-12,15H,13-14H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate has a molecular weight of 503.41 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).