3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C24H23BrN4O2 — CID 71116172

IUPAC3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(Cc3cccc(Br)c3)C(=O)O4)c2c1
InChIInChI=1S/C24H23BrN4O2/c25-20-5-1-3-18(9-20)13-28-15-24(31-23(28)30)8-2-4-19(11-24)14-29-16-27-21-7-6-17(12-26)10-22(21)29/h1,3,5-7,9-10,16,19H,2,4,8,11,13-15H2/t19-,24-/m0/s1
InChIKeyZPRGTYNNHRKIEQ-CYFREDJKSA-N
MW479.38 g/mol
LogP5.25
Rot. Bonds4

About 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71116172) has the molecular formula C24H23BrN4O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71116172
Molecular FormulaC24H23BrN4O2
Molecular Weight479.38 g/mol
Exact Mass478.10
IUPAC Name3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(Cc3cccc(Br)c3)C(=O)O4)c2c1
InChIInChI=1S/C24H23BrN4O2/c25-20-5-1-3-18(9-20)13-28-15-24(31-23(28)30)8-2-4-19(11-24)14-29-16-27-21-7-6-17(12-26)10-22(21)29/h1,3,5-7,9-10,16,19H,2,4,8,11,13-15H2/t19-,24-/m0/s1
InChIKeyZPRGTYNNHRKIEQ-CYFREDJKSA-N
XLogP5.25
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71116172) is 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(Cc3cccc(Br)c3)C(=O)O4)c2c1.
What is the InChIKey of 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is ZPRGTYNNHRKIEQ-CYFREDJKSA-N. The full InChI is InChI=1S/C24H23BrN4O2/c25-20-5-1-3-18(9-20)13-28-15-24(31-23(28)30)8-2-4-19(11-24)14-29-16-27-21-7-6-17(12-26)10-22(21)29/h1,3,5-7,9-10,16,19H,2,4,8,11,13-15H2/t19-,24-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 479.38 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-[(3-bromophenyl)methyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71116172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).