tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate

C20H24BrN3O3 — CID 123823046

IUPACtert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nc3c([nH]2)CCOc2cc(Br)ccc2-3)CCC1
InChIInChI=1S/C20H24BrN3O3/c1-19(2,3)27-18(25)24-20(8-4-9-20)17-22-14-7-10-26-15-11-12(21)5-6-13(15)16(14)23-17/h5-6,11H,4,7-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyRUSADRICLQZOTP-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate

tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate (PubChem CID 123823046) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate
PubChem CID123823046
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Nametert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nc3c([nH]2)CCOc2cc(Br)ccc2-3)CCC1
InChIInChI=1S/C20H24BrN3O3/c1-19(2,3)27-18(25)24-20(8-4-9-20)17-22-14-7-10-26-15-11-12(21)5-6-13(15)16(14)23-17/h5-6,11H,4,7-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyRUSADRICLQZOTP-UHFFFAOYSA-N
XLogP4.68
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate (CID 123823046) is tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2nc3c([nH]2)CCOc2cc(Br)ccc2-3)CCC1.
What is the InChIKey of tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate?
The InChIKey is RUSADRICLQZOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-19(2,3)27-18(25)24-20(8-4-9-20)17-22-14-7-10-26-15-11-12(21)5-6-13(15)16(14)23-17/h5-6,11H,4,7-10H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate?
tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate has a molecular weight of 434.33 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate is sourced from PubChem (CID 123823046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).