tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate

C21H26BrF3N2O4 — CID 169118424

IUPACtert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCn1ccc2cc(Br)c(F)cc2c1=O)CCOC(F)F
InChIInChI=1S/C21H26BrF3N2O4/c1-21(2,3)31-20(29)26-14(7-10-30-19(24)25)5-4-8-27-9-6-13-11-16(22)17(23)12-15(13)18(27)28/h6,9,11-12,14,19H,4-5,7-8,10H2,1-3H3,(H,26,29)/t14-/m1/s1
InChIKeyAYYVBMJYIDQKMS-CQSZACIVSA-N
MW507.35 g/mol
LogP5.21
Rot. Bonds9

About tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate

tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate (PubChem CID 169118424) has the molecular formula C21H26BrF3N2O4 and a molecular weight of 507.35 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate
PubChem CID169118424
Molecular FormulaC21H26BrF3N2O4
Molecular Weight507.35 g/mol
Exact Mass506.10
IUPAC Nametert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCn1ccc2cc(Br)c(F)cc2c1=O)CCOC(F)F
InChIInChI=1S/C21H26BrF3N2O4/c1-21(2,3)31-20(29)26-14(7-10-30-19(24)25)5-4-8-27-9-6-13-11-16(22)17(23)12-15(13)18(27)28/h6,9,11-12,14,19H,4-5,7-8,10H2,1-3H3,(H,26,29)/t14-/m1/s1
InChIKeyAYYVBMJYIDQKMS-CQSZACIVSA-N
XLogP5.21
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate (CID 169118424) is tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCn1ccc2cc(Br)c(F)cc2c1=O)CCOC(F)F.
What is the InChIKey of tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate?
The InChIKey is AYYVBMJYIDQKMS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26BrF3N2O4/c1-21(2,3)31-20(29)26-14(7-10-30-19(24)25)5-4-8-27-9-6-13-11-16(22)17(23)12-15(13)18(27)28/h6,9,11-12,14,19H,4-5,7-8,10H2,1-3H3,(H,26,29)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate?
tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate has a molecular weight of 507.35 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-1-(difluoromethoxy)hexan-3-yl]carbamate is sourced from PubChem (CID 169118424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).