6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide

C21H23FN2O3 — CID 18851917

IUPAC6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide
SMILESO=C(CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c22-15-7-9-16(10-8-15)23-17(25)4-2-1-3-11-24-20(26)18-13-5-6-14(12-13)19(18)21(24)27/h5-10,13-14,18-19H,1-4,11-12H2,(H,23,25)
InChIKeyLLHCCARKNOSJRB-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.13
Rot. Bonds7

About 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide

6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide (PubChem CID 18851917) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide.

Molecular Properties

Compound Name6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide
PubChem CID18851917
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide
SMILESO=C(CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c22-15-7-9-16(10-8-15)23-17(25)4-2-1-3-11-24-20(26)18-13-5-6-14(12-13)19(18)21(24)27/h5-10,13-14,18-19H,1-4,11-12H2,(H,23,25)
InChIKeyLLHCCARKNOSJRB-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide
CID 98105998
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702
11-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluorophenyl)undecanamide
CID 17035124
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 98367128
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
CID 23375227
6-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 19916002
N-(4-fluorophenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034017
N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 3289929
N-(2,6-difluorophenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98394477
N-(3,5-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 11893435
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide?
The IUPAC name of 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide (CID 18851917) is 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide.
What is the SMILES notation for 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide?
The canonical SMILES for 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide is O=C(CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(F)cc1.
What is the InChIKey of 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide?
The InChIKey is LLHCCARKNOSJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-15-7-9-16(10-8-15)23-17(25)4-2-1-3-11-24-20(26)18-13-5-6-14(12-13)19(18)21(24)27/h5-10,13-14,18-19H,1-4,11-12H2,(H,23,25).
What are the key properties of 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide?
6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide has a molecular weight of 370.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide is sourced from PubChem (CID 18851917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).