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

C23H22N4O2 — CID 155550779

IUPAC3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccccc3)C(=O)O4)c2c1
InChIInChI=1S/C23H22N4O2/c24-13-17-8-9-20-21(11-17)26(16-25-20)14-18-5-4-10-23(12-18)15-27(22(28)29-23)19-6-2-1-3-7-19/h1-3,6-9,11,16,18H,4-5,10,12,14-15H2/t18-,23-/m0/s1
InChIKeyLNQPUXDFDHCKRY-MBSDFSHPSA-N
MW386.46 g/mol
LogP4.49
Rot. Bonds3

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

3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 155550779) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID155550779
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccccc3)C(=O)O4)c2c1
InChIInChI=1S/C23H22N4O2/c24-13-17-8-9-20-21(11-17)26(16-25-20)14-18-5-4-10-23(12-18)15-27(22(28)29-23)19-6-2-1-3-7-19/h1-3,6-9,11,16,18H,4-5,10,12,14-15H2/t18-,23-/m0/s1
InChIKeyLNQPUXDFDHCKRY-MBSDFSHPSA-N
XLogP4.49
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 155550779) is 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccccc3)C(=O)O4)c2c1.
What is the InChIKey of 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is LNQPUXDFDHCKRY-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-13-17-8-9-20-21(11-17)26(16-25-20)14-18-5-4-10-23(12-18)15-27(22(28)29-23)19-6-2-1-3-7-19/h1-3,6-9,11,16,18H,4-5,10,12,14-15H2/t18-,23-/m0/s1.
What are the key properties of 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 155550779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).