N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide

C17H18FNO2 — CID 5425141

IUPACN-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide
SMILESC/C(NC(=O)c1cccc(F)c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C17H18FNO2/c1-9(14-13(20)8-12-15(14)17(12,2)3)19-16(21)10-5-4-6-11(18)7-10/h4-7,12,15H,8H2,1-3H3,(H,19,21)/b14-9+/t12-,15-/m1/s1
InChIKeyPZAHHNJMZSBCEU-BZOBAROVSA-N
MW287.33 g/mol
LogP3.07
Rot. Bonds2

About N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide

N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide (PubChem CID 5425141) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide
PubChem CID5425141
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide
SMILESC/C(NC(=O)c1cccc(F)c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C17H18FNO2/c1-9(14-13(20)8-12-15(14)17(12,2)3)19-16(21)10-5-4-6-11(18)7-10/h4-7,12,15H,8H2,1-3H3,(H,19,21)/b14-9+/t12-,15-/m1/s1
InChIKeyPZAHHNJMZSBCEU-BZOBAROVSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide (CID 5425141) is N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide is C/C(NC(=O)c1cccc(F)c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide?
The InChIKey is PZAHHNJMZSBCEU-BZOBAROVSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-9(14-13(20)8-12-15(14)17(12,2)3)19-16(21)10-5-4-6-11(18)7-10/h4-7,12,15H,8H2,1-3H3,(H,19,21)/b14-9+/t12-,15-/m1/s1.
What are the key properties of N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide?
N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide has a molecular weight of 287.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 5425141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).