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

C23H21FN4O2 — CID 71135586

IUPAC3-[[(5S,7S)-3-(2-fluorophenyl)-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(c3ccccc3F)C(=O)O4)c2c1
InChIInChI=1S/C23H21FN4O2/c24-18-5-1-2-6-20(18)28-14-23(30-22(28)29)9-3-4-17(11-23)13-27-15-26-19-8-7-16(12-25)10-21(19)27/h1-2,5-8,10,15,17H,3-4,9,11,13-14H2/t17-,23-/m0/s1
InChIKeyDXNFXJWEQCQSOC-SBUREZEXSA-N
MW404.45 g/mol
LogP4.63
Rot. Bonds3

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

3-[[(5S,7S)-3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71135586) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71135586
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name3-[[(5S,7S)-3-(2-fluorophenyl)-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(c3ccccc3F)C(=O)O4)c2c1
InChIInChI=1S/C23H21FN4O2/c24-18-5-1-2-6-20(18)28-14-23(30-22(28)29)9-3-4-17(11-23)13-27-15-26-19-8-7-16(12-25)10-21(19)27/h1-2,5-8,10,15,17H,3-4,9,11,13-14H2/t17-,23-/m0/s1
InChIKeyDXNFXJWEQCQSOC-SBUREZEXSA-N
XLogP4.63
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.63
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-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71135586) is 3-[[(5S,7S)-3-(2-fluorophenyl)-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-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-(2-fluorophenyl)-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(c3ccccc3F)C(=O)O4)c2c1.
What is the InChIKey of 3-[[(5S,7S)-3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is DXNFXJWEQCQSOC-SBUREZEXSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-18-5-1-2-6-20(18)28-14-23(30-22(28)29)9-3-4-17(11-23)13-27-15-26-19-8-7-16(12-25)10-21(19)27/h1-2,5-8,10,15,17H,3-4,9,11,13-14H2/t17-,23-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 404.45 g/mol, XLogP of 4.63, 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-(2-fluorophenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71135586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).