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

C25H28FN5O3 — CID 71227586

IUPAC3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1noc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1F
InChIInChI=1S/C25H28FN5O3/c1-23(2,3)20-19(26)21(34-29-20)31-14-25(33-22(31)32)9-5-8-24(4,12-25)13-30-15-28-17-7-6-16(11-27)10-18(17)30/h6-7,10,15H,5,8-9,12-14H2,1-4H3/t24-,25-/m0/s1
InChIKeyGNHGHFSLUZWPOD-DQEYMECFSA-N
MW465.53 g/mol
LogP5.31
Rot. Bonds3

About 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71227586) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71227586
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1noc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)c1F
InChIInChI=1S/C25H28FN5O3/c1-23(2,3)20-19(26)21(34-29-20)31-14-25(33-22(31)32)9-5-8-24(4,12-25)13-30-15-28-17-7-6-16(11-27)10-18(17)30/h6-7,10,15H,5,8-9,12-14H2,1-4H3/t24-,25-/m0/s1
InChIKeyGNHGHFSLUZWPOD-DQEYMECFSA-N
XLogP5.31
TPSA97.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

1-({(5S,7S)-3-[5-(1,1-dimethylethyl)-3-isoxazolyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-yl}methyl)-1H-benzimidazole-6-carbonitrile
CID 71227580
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
3-[[(5S,7S)-3-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227063
3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227434
3-[[(5S,7S)-3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227639
3-[[(5S,7S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227679
3-[[3-[3-(1,1-Difluoroethyl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 78041525
3-[[3-[3-(2-Fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 78041793
3-[[3-[2-Methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 78041807
3-[[(5S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 121257880
(3-Tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid
CID 123275865
3-[[(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 123315942

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-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-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71227586) is 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-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-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-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-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-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@](C)(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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is GNHGHFSLUZWPOD-DQEYMECFSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-23(2,3)20-19(26)21(34-29-20)31-14-25(33-22(31)32)9-5-8-24(4,12-25)13-30-15-28-17-7-6-16(11-27)10-18(17)30/h6-7,10,15H,5,8-9,12-14H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 465.53 g/mol, XLogP of 5.31, 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)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71227586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).