tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C31H33BrN4O3 — CID 66837272

IUPACtert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC1Oc2cc(-c3cnc([C@@H]4C5CCC(CC5)N4C(=O)OC(C)(C)C)[nH]3)ccc2-c2cc3cc(Br)ccc3n21
InChIInChI=1S/C31H33BrN4O3/c1-17-35-25-12-8-21(32)13-20(25)14-26(35)23-11-7-19(15-27(23)38-17)24-16-33-29(34-24)28-18-5-9-22(10-6-18)36(28)30(37)39-31(2,3)4/h7-8,11-18,22,28H,5-6,9-10H2,1-4H3,(H,33,34)/t17?,18?,22?,28-/m0/s1
InChIKeyHGSHIEGAJMBYNF-JZJHXEAESA-N
MW589.53 g/mol
LogP8.22
Rot. Bonds2

About tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 66837272) has the molecular formula C31H33BrN4O3 and a molecular weight of 589.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID66837272
Molecular FormulaC31H33BrN4O3
Molecular Weight589.53 g/mol
Exact Mass588.17
IUPAC Nametert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC1Oc2cc(-c3cnc([C@@H]4C5CCC(CC5)N4C(=O)OC(C)(C)C)[nH]3)ccc2-c2cc3cc(Br)ccc3n21
InChIInChI=1S/C31H33BrN4O3/c1-17-35-25-12-8-21(32)13-20(25)14-26(35)23-11-7-19(15-27(23)38-17)24-16-33-29(34-24)28-18-5-9-22(10-6-18)36(28)30(37)39-31(2,3)4/h7-8,11-18,22,28H,5-6,9-10H2,1-4H3,(H,33,34)/t17?,18?,22?,28-/m0/s1
InChIKeyHGSHIEGAJMBYNF-JZJHXEAESA-N
XLogP8.22
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 66837272) is tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC1Oc2cc(-c3cnc([C@@H]4C5CCC(CC5)N4C(=O)OC(C)(C)C)[nH]3)ccc2-c2cc3cc(Br)ccc3n21.
What is the InChIKey of tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is HGSHIEGAJMBYNF-JZJHXEAESA-N. The full InChI is InChI=1S/C31H33BrN4O3/c1-17-35-25-12-8-21(32)13-20(25)14-26(35)23-11-7-19(15-27(23)38-17)24-16-33-29(34-24)28-18-5-9-22(10-6-18)36(28)30(37)39-31(2,3)4/h7-8,11-18,22,28H,5-6,9-10H2,1-4H3,(H,33,34)/t17?,18?,22?,28-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 589.53 g/mol, XLogP of 8.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-(10-bromo-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 66837272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).