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

C25H25FN4O2 — CID 71473867

IUPAC3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESC[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(Cc3ccccc3F)C(=O)O2)C1
InChIInChI=1S/C25H25FN4O2/c1-24(15-30-17-28-21-8-7-18(12-27)11-22(21)30)9-4-10-25(14-24)16-29(23(31)32-25)13-19-5-2-3-6-20(19)26/h2-3,5-8,11,17H,4,9-10,13-16H2,1H3/t24-,25-/m0/s1
InChIKeyPOSSBUJNCSVZHA-DQEYMECFSA-N
MW432.50 g/mol
LogP5.02
Rot. Bonds4

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

3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71473867) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71473867
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESC[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(Cc3ccccc3F)C(=O)O2)C1
InChIInChI=1S/C25H25FN4O2/c1-24(15-30-17-28-21-8-7-18(12-27)11-22(21)30)9-4-10-25(14-24)16-29(23(31)32-25)13-19-5-2-3-6-20(19)26/h2-3,5-8,11,17H,4,9-10,13-16H2,1H3/t24-,25-/m0/s1
InChIKeyPOSSBUJNCSVZHA-DQEYMECFSA-N
XLogP5.02
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.02
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)methyl]-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-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71473867) is 3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(Cc3ccccc3F)C(=O)O2)C1.
What is the InChIKey of 3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is POSSBUJNCSVZHA-DQEYMECFSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-24(15-30-17-28-21-8-7-18(12-27)11-22(21)30)9-4-10-25(14-24)16-29(23(31)32-25)13-19-5-2-3-6-20(19)26/h2-3,5-8,11,17H,4,9-10,13-16H2,1H3/t24-,25-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-[(2-fluorophenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 432.50 g/mol, XLogP of 5.02, 4 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)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71473867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).