3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C24H26FN5O3 — CID 71226518

IUPAC3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1noc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1F
InChIInChI=1S/C24H26FN5O3/c1-23(2,3)20-19(25)21(33-28-20)30-13-24(32-22(30)31)8-4-5-16(10-24)12-29-14-27-17-7-6-15(11-26)9-18(17)29/h6-7,9,14,16H,4-5,8,10,12-13H2,1-3H3/t16-,24-/m0/s1
InChIKeyIRLIJRWUACPNIW-FYSMJZIKSA-N
MW451.50 g/mol
LogP4.92
Rot. Bonds3

About 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71226518) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71226518
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1noc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1F
InChIInChI=1S/C24H26FN5O3/c1-23(2,3)20-19(25)21(33-28-20)30-13-24(32-22(30)31)8-4-5-16(10-24)12-29-14-27-17-7-6-15(11-26)9-18(17)29/h6-7,9,14,16H,4-5,8,10,12-13H2,1-3H3/t16-,24-/m0/s1
InChIKeyIRLIJRWUACPNIW-FYSMJZIKSA-N
XLogP4.92
TPSA97.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71226518) is 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-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-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC(C)(C)c1noc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1F.
What is the InChIKey of 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is IRLIJRWUACPNIW-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-23(2,3)20-19(25)21(33-28-20)30-13-24(32-22(30)31)8-4-5-16(10-24)12-29-14-27-17-7-6-15(11-26)9-18(17)29/h6-7,9,14,16H,4-5,8,10,12-13H2,1-3H3/t16-,24-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 451.50 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71226518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).