tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate

C18H24BrN3O3 — CID 155679472

IUPACtert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(=O)[nH]c3c(Br)cccc32)CC1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)21-10-5-6-12(9-11-21)22-14-8-4-7-13(19)15(14)20-16(22)23/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,20,23)
InChIKeyPRKCKZMXVDHLCI-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.05
Rot. Bonds1

About tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate

tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate (PubChem CID 155679472) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
PubChem CID155679472
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Nametert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(=O)[nH]c3c(Br)cccc32)CC1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)21-10-5-6-12(9-11-21)22-14-8-4-7-13(19)15(14)20-16(22)23/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,20,23)
InChIKeyPRKCKZMXVDHLCI-UHFFFAOYSA-N
XLogP4.05
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate (CID 155679472) is tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2c(=O)[nH]c3c(Br)cccc32)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate?
The InChIKey is PRKCKZMXVDHLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)21-10-5-6-12(9-11-21)22-14-8-4-7-13(19)15(14)20-16(22)23/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate?
tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate has a molecular weight of 410.31 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 155679472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).