3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H13FN2O2 — CID 64853203

IUPAC3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(F)c(N)c3)C(=O)C21
InChIInChI=1S/C13H13FN2O2/c1-13(2)9-10(13)12(18)16(11(9)17)6-3-4-7(14)8(15)5-6/h3-5,9-10H,15H2,1-2H3
InChIKeyULFZUFPQMOBWEO-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.55
Rot. Bonds1

About 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64853203) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64853203
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(F)c(N)c3)C(=O)C21
InChIInChI=1S/C13H13FN2O2/c1-13(2)9-10(13)12(18)16(11(9)17)6-3-4-7(14)8(15)5-6/h3-5,9-10H,15H2,1-2H3
InChIKeyULFZUFPQMOBWEO-UHFFFAOYSA-N
XLogP1.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781101
3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835328
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid
CID 64835524
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
4-amino-2-(3-amino-4-fluorophenyl)isoindole-1,3-dione
CID 139787302
3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836679
6,6-dimethyl-3-(1,2,3,4-tetrahydroquinolin-7-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835545
1-(3-amino-4-fluorophenyl)piperazine-2,5-dione
CID 82512820
6,6-dimethyl-3-[4-[1-(methylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834785
3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107640940

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64853203) is 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(c3ccc(F)c(N)c3)C(=O)C21.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ULFZUFPQMOBWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-13(2)9-10(13)12(18)16(11(9)17)6-3-4-7(14)8(15)5-6/h3-5,9-10H,15H2,1-2H3.
What are the key properties of 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 248.26 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64853203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).