tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate

C19H24BrFN2O4 — CID 169119374

IUPACtert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate
SMILESC[C@@H](CC(O)Cn1ccc2cc(Br)c(F)cc2c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrFN2O4/c1-11(22-18(26)27-19(2,3)4)7-13(24)10-23-6-5-12-8-15(20)16(21)9-14(12)17(23)25/h5-6,8-9,11,13,24H,7,10H2,1-4H3,(H,22,26)/t11-,13?/m0/s1
InChIKeyKNTWNFZDLIZJBW-AMGKYWFPSA-N
MW443.31 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate

tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate (PubChem CID 169119374) has the molecular formula C19H24BrFN2O4 and a molecular weight of 443.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate
PubChem CID169119374
Molecular FormulaC19H24BrFN2O4
Molecular Weight443.31 g/mol
Exact Mass442.09
IUPAC Nametert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate
SMILESC[C@@H](CC(O)Cn1ccc2cc(Br)c(F)cc2c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrFN2O4/c1-11(22-18(26)27-19(2,3)4)7-13(24)10-23-6-5-12-8-15(20)16(21)9-14(12)17(23)25/h5-6,8-9,11,13,24H,7,10H2,1-4H3,(H,22,26)/t11-,13?/m0/s1
InChIKeyKNTWNFZDLIZJBW-AMGKYWFPSA-N
XLogP3.57
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate (CID 169119374) is tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate is C[C@@H](CC(O)Cn1ccc2cc(Br)c(F)cc2c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate?
The InChIKey is KNTWNFZDLIZJBW-AMGKYWFPSA-N. The full InChI is InChI=1S/C19H24BrFN2O4/c1-11(22-18(26)27-19(2,3)4)7-13(24)10-23-6-5-12-8-15(20)16(21)9-14(12)17(23)25/h5-6,8-9,11,13,24H,7,10H2,1-4H3,(H,22,26)/t11-,13?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate has a molecular weight of 443.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-(6-bromo-7-fluoro-1-oxoisoquinolin-2-yl)-4-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 169119374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).