N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide

C18H21FN4O2 — CID 86805128

IUPACN-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide
SMILESCCN1CCC2CCC(C1)N2C(=O)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C18H21FN4O2/c1-2-22-8-7-14-4-5-15(11-22)23(14)18(25)17(24)21-16-6-3-13(19)9-12(16)10-20/h3,6,9,14-15H,2,4-5,7-8,11H2,1H3,(H,21,24)
InChIKeyQACVNRVIRMBELX-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.72
Rot. Bonds2

About N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide

N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide (PubChem CID 86805128) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide
PubChem CID86805128
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC NameN-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide
SMILESCCN1CCC2CCC(C1)N2C(=O)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C18H21FN4O2/c1-2-22-8-7-14-4-5-15(11-22)23(14)18(25)17(24)21-16-6-3-13(19)9-12(16)10-20/h3,6,9,14-15H,2,4-5,7-8,11H2,1H3,(H,21,24)
InChIKeyQACVNRVIRMBELX-UHFFFAOYSA-N
XLogP1.72
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
3-ethyl-N-(5-fluoro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 86800008
N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686
1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 78894638
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 78896559
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
N-(2,5-difluorophenyl)-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108529715

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide?
The IUPAC name of N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide (CID 86805128) is N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide is CCN1CCC2CCC(C1)N2C(=O)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide?
The InChIKey is QACVNRVIRMBELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-2-22-8-7-14-4-5-15(11-22)23(14)18(25)17(24)21-16-6-3-13(19)9-12(16)10-20/h3,6,9,14-15H,2,4-5,7-8,11H2,1H3,(H,21,24).
What are the key properties of N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide?
N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide has a molecular weight of 344.39 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-fluorophenyl)-2-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-oxoacetamide is sourced from PubChem (CID 86805128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).