1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one

C21H19F2NO2 — CID 135067206

IUPAC1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCN1CC2C(C(C)=O)(C1=O)C2(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H19F2NO2/c1-3-24-12-18-20(13(2)25,19(24)26)21(18,14-4-8-16(22)9-5-14)15-6-10-17(23)11-7-15/h4-11,18H,3,12H2,1-2H3
InChIKeyLJTHFBRXQMCZPM-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.32
Rot. Bonds4

About 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one

1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 135067206) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID135067206
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Name1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCN1CC2C(C(C)=O)(C1=O)C2(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H19F2NO2/c1-3-24-12-18-20(13(2)25,19(24)26)21(18,14-4-8-16(22)9-5-14)15-6-10-17(23)11-7-15/h4-11,18H,3,12H2,1-2H3
InChIKeyLJTHFBRXQMCZPM-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-2-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 146297722
(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133127078
butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 134498576
butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
6-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 91279333
N-butyl-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 3359545
N-(cyclopropylmethyl)-2-[(4S)-4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 33458916
2-[(4S)-4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 7181289
ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 3732923
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea
CID 78885818
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]nonan-1-one
CID 5237084
5-butyl-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 142696305

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 135067206) is 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one is CCN1CC2C(C(C)=O)(C1=O)C2(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is LJTHFBRXQMCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO2/c1-3-24-12-18-20(13(2)25,19(24)26)21(18,14-4-8-16(22)9-5-14)15-6-10-17(23)11-7-15/h4-11,18H,3,12H2,1-2H3.
What are the key properties of 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one?
1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 355.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-ethyl-6,6-bis(4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 135067206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).