tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate

C20H28BrN3O4 — CID 86642614

IUPACtert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(Br)cc32)CC1
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)22-15-6-8-23(9-7-15)10-11-24-16-12-14(21)4-5-17(16)27-13-18(24)25/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,26)
InChIKeyAQRNKYAQEOJNPM-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 86642614) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
PubChem CID86642614
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Nametert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(Br)cc32)CC1
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)22-15-6-8-23(9-7-15)10-11-24-16-12-14(21)4-5-17(16)27-13-18(24)25/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,26)
InChIKeyAQRNKYAQEOJNPM-UHFFFAOYSA-N
XLogP3.16
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate (CID 86642614) is tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(Br)cc32)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is AQRNKYAQEOJNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)22-15-6-8-23(9-7-15)10-11-24-16-12-14(21)4-5-17(16)27-13-18(24)25/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 454.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86642614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).