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

C23H21ClN4O2 — CID 71135581

IUPAC3-[[(5S,7S)-3-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)O4)c2c1
InChIInChI=1S/C23H21ClN4O2/c24-18-4-1-5-19(10-18)28-14-23(30-22(28)29)8-2-3-17(11-23)13-27-15-26-20-7-6-16(12-25)9-21(20)27/h1,4-7,9-10,15,17H,2-3,8,11,13-14H2/t17-,23-/m0/s1
InChIKeyPKCYTKJMCPQUGT-SBUREZEXSA-N
MW420.90 g/mol
LogP5.15
Rot. Bonds3

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

3-[[(5S,7S)-3-(3-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71135581) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(3-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(3-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71135581
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name3-[[(5S,7S)-3-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)O4)c2c1
InChIInChI=1S/C23H21ClN4O2/c24-18-4-1-5-19(10-18)28-14-23(30-22(28)29)8-2-3-17(11-23)13-27-15-26-20-7-6-16(12-25)9-21(20)27/h1,4-7,9-10,15,17H,2-3,8,11,13-14H2/t17-,23-/m0/s1
InChIKeyPKCYTKJMCPQUGT-SBUREZEXSA-N
XLogP5.15
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.15
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-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-(3-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71135581) is 3-[[(5S,7S)-3-(3-chlorophenyl)-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-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)O4)c2c1.
What is the InChIKey of 3-[[(5S,7S)-3-(3-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is PKCYTKJMCPQUGT-SBUREZEXSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-18-4-1-5-19(10-18)28-14-23(30-22(28)29)8-2-3-17(11-23)13-27-15-26-20-7-6-16(12-25)9-21(20)27/h1,4-7,9-10,15,17H,2-3,8,11,13-14H2/t17-,23-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(3-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(3-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 420.90 g/mol, XLogP of 5.15, 3 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-chlorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71135581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).