2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile

C15H21FN4O2 — CID 131684778

IUPAC2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
SMILESCN1CCN(CC#N)C(=O)C12CCN(C(=O)C1(F)CC1)CC2
InChIInChI=1S/C15H21FN4O2/c1-18-10-11-20(9-6-17)13(22)15(18)4-7-19(8-5-15)12(21)14(16)2-3-14/h2-5,7-11H2,1H3
InChIKeySMDQGKZBSDUGLU-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.15
Rot. Bonds2

About 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile

2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile (PubChem CID 131684778) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
PubChem CID131684778
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
SMILESCN1CCN(CC#N)C(=O)C12CCN(C(=O)C1(F)CC1)CC2
InChIInChI=1S/C15H21FN4O2/c1-18-10-11-20(9-6-17)13(22)15(18)4-7-19(8-5-15)12(21)14(16)2-3-14/h2-5,7-11H2,1H3
InChIKeySMDQGKZBSDUGLU-UHFFFAOYSA-N
XLogP0.15
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile?
The IUPAC name of 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile (CID 131684778) is 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile.
What is the SMILES notation for 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile?
The canonical SMILES for 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile is CN1CCN(CC#N)C(=O)C12CCN(C(=O)C1(F)CC1)CC2.
What is the InChIKey of 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile?
The InChIKey is SMDQGKZBSDUGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O2/c1-18-10-11-20(9-6-17)13(22)15(18)4-7-19(8-5-15)12(21)14(16)2-3-14/h2-5,7-11H2,1H3.
What are the key properties of 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile?
2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile has a molecular weight of 308.36 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile is sourced from PubChem (CID 131684778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).