tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate

C18H24BrClN2O3 — CID 176912784

IUPACtert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CCCCl)CNC(=O)c2ccc(Br)cc21
InChIInChI=1S/C18H24BrClN2O3/c1-17(2,3)25-16(24)22-11-18(7-4-8-20)10-21-15(23)13-6-5-12(19)9-14(13)18/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyALNRRZRIVWDILP-UHFFFAOYSA-N
MW431.76 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate

tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate (PubChem CID 176912784) has the molecular formula C18H24BrClN2O3 and a molecular weight of 431.76 g/mol. Its IUPAC name is tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate
PubChem CID176912784
Molecular FormulaC18H24BrClN2O3
Molecular Weight431.76 g/mol
Exact Mass430.07
IUPAC Nametert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CCCCl)CNC(=O)c2ccc(Br)cc21
InChIInChI=1S/C18H24BrClN2O3/c1-17(2,3)25-16(24)22-11-18(7-4-8-20)10-21-15(23)13-6-5-12(19)9-14(13)18/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyALNRRZRIVWDILP-UHFFFAOYSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate (CID 176912784) is tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(CCCCl)CNC(=O)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate?
The InChIKey is ALNRRZRIVWDILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClN2O3/c1-17(2,3)25-16(24)22-11-18(7-4-8-20)10-21-15(23)13-6-5-12(19)9-14(13)18/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate?
tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate has a molecular weight of 431.76 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate is sourced from PubChem (CID 176912784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).