(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone

C15H18BrN3O2 — CID 167779295

IUPAC(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone
SMILESCC1(C)CCOCCN1C(=O)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C15H18BrN3O2/c1-15(2)5-7-21-8-6-19(15)14(20)13-17-11-4-3-10(16)9-12(11)18-13/h3-4,9H,5-8H2,1-2H3,(H,17,18)
InChIKeyXFPCLILWUKFAHF-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.97
Rot. Bonds1

About (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone

(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone (PubChem CID 167779295) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone
PubChem CID167779295
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone
SMILESCC1(C)CCOCCN1C(=O)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C15H18BrN3O2/c1-15(2)5-7-21-8-6-19(15)14(20)13-17-11-4-3-10(16)9-12(11)18-13/h3-4,9H,5-8H2,1-2H3,(H,17,18)
InChIKeyXFPCLILWUKFAHF-UHFFFAOYSA-N
XLogP2.97
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone (CID 167779295) is (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone is CC1(C)CCOCCN1C(=O)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is XFPCLILWUKFAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-15(2)5-7-21-8-6-19(15)14(20)13-17-11-4-3-10(16)9-12(11)18-13/h3-4,9H,5-8H2,1-2H3,(H,17,18).
What are the key properties of (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone?
(6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 352.23 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1H-benzimidazol-2-yl)-(5,5-dimethyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 167779295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).