4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile

C18H21BrN4O2 — CID 143429972

IUPAC4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
SMILESN#CC1(N2CCC(n3c(=O)[nH]c4ccc(Br)cc43)CC2)CCOCC1
InChIInChI=1S/C18H21BrN4O2/c19-13-1-2-15-16(11-13)23(17(24)21-15)14-3-7-22(8-4-14)18(12-20)5-9-25-10-6-18/h1-2,11,14H,3-10H2,(H,21,24)
InChIKeyMFSZVQHAQLBJRE-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.80
Rot. Bonds2

About 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile

4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile (PubChem CID 143429972) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
PubChem CID143429972
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
SMILESN#CC1(N2CCC(n3c(=O)[nH]c4ccc(Br)cc43)CC2)CCOCC1
InChIInChI=1S/C18H21BrN4O2/c19-13-1-2-15-16(11-13)23(17(24)21-15)14-3-7-22(8-4-14)18(12-20)5-9-25-10-6-18/h1-2,11,14H,3-10H2,(H,21,24)
InChIKeyMFSZVQHAQLBJRE-UHFFFAOYSA-N
XLogP2.80
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile (CID 143429972) is 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile is N#CC1(N2CCC(n3c(=O)[nH]c4ccc(Br)cc43)CC2)CCOCC1.
What is the InChIKey of 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The InChIKey is MFSZVQHAQLBJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c19-13-1-2-15-16(11-13)23(17(24)21-15)14-3-7-22(8-4-14)18(12-20)5-9-25-10-6-18/h1-2,11,14H,3-10H2,(H,21,24).
What are the key properties of 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile has a molecular weight of 405.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 143429972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).