3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile

C22H26FN5 — CID 95618294

IUPAC3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)C[C@@H]3c2nnc3n2CCCCC3)c(F)c1
InChIInChI=1S/C22H26FN5/c23-19-12-16(14-24)5-6-17(19)15-27-10-7-22(8-11-27)13-18(22)21-26-25-20-4-2-1-3-9-28(20)21/h5-6,12,18H,1-4,7-11,13,15H2/t18-/m1/s1
InChIKeyFCXZVWVYJZXCHA-GOSISDBHSA-N
MW379.48 g/mol
LogP3.78
Rot. Bonds3

About 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile

3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile (PubChem CID 95618294) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
PubChem CID95618294
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC Name3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)C[C@@H]3c2nnc3n2CCCCC3)c(F)c1
InChIInChI=1S/C22H26FN5/c23-19-12-16(14-24)5-6-17(19)15-27-10-7-22(8-11-27)13-18(22)21-26-25-20-4-2-1-3-9-28(20)21/h5-6,12,18H,1-4,7-11,13,15H2/t18-/m1/s1
InChIKeyFCXZVWVYJZXCHA-GOSISDBHSA-N
XLogP3.78
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile (CID 95618294) is 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)C[C@@H]3c2nnc3n2CCCCC3)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The InChIKey is FCXZVWVYJZXCHA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26FN5/c23-19-12-16(14-24)5-6-17(19)15-27-10-7-22(8-11-27)13-18(22)21-26-25-20-4-2-1-3-9-28(20)21/h5-6,12,18H,1-4,7-11,13,15H2/t18-/m1/s1.
What are the key properties of 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile has a molecular weight of 379.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile is sourced from PubChem (CID 95618294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).