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

C16H23FN4O2 — CID 131684610

IUPAC2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
SMILESCN1CCN(CC#N)C(=O)C12CCN(C(=O)C1(F)CCC1)CC2
InChIInChI=1S/C16H23FN4O2/c1-19-11-12-21(10-7-18)14(23)16(19)5-8-20(9-6-16)13(22)15(17)3-2-4-15/h2-6,8-12H2,1H3
InChIKeyIQCLDZHTVXHNGS-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.54
Rot. Bonds2

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

2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile (PubChem CID 131684610) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
PubChem CID131684610
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
SMILESCN1CCN(CC#N)C(=O)C12CCN(C(=O)C1(F)CCC1)CC2
InChIInChI=1S/C16H23FN4O2/c1-19-11-12-21(10-7-18)14(23)16(19)5-8-20(9-6-16)13(22)15(17)3-2-4-15/h2-6,8-12H2,1H3
InChIKeyIQCLDZHTVXHNGS-UHFFFAOYSA-N
XLogP0.54
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-methyl-5-oxo-9-(pyridazine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile;2,2,2-trifluoroacetic acid
CID 155849836
2-ethyl-9-(1-fluorocyclobutanecarbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 131686040
(1-fluorocyclobutyl)-piperidin-1-ylmethanone
CID 126992878
4-ethyl-1-methyl-9-(1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495690
4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 131690775
2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131696189
2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131679945
(1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869632
(1-fluorocyclobutyl)-[2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131679877
9-(furan-2-carbonyl)-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373327
7-(1-fluorocyclobutanecarbonyl)-2-(4-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131682245
8-(1-fluorocyclobutanecarbonyl)-1-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 131685000

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile?
The IUPAC name of 2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile (CID 131684610) is 2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile.
What is the SMILES notation for 2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile?
The canonical SMILES for 2-[9-(1-fluorocyclobutanecarbonyl)-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)CCC1)CC2.
What is the InChIKey of 2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile?
The InChIKey is IQCLDZHTVXHNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-19-11-12-21(10-7-18)14(23)16(19)5-8-20(9-6-16)13(22)15(17)3-2-4-15/h2-6,8-12H2,1H3.
What are the key properties of 2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile?
2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile has a molecular weight of 322.38 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile is sourced from PubChem (CID 131684610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).