3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C16H15FN2O2 — CID 104781101

IUPAC3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(F)c(C#CCN)c3)C(=O)C21
InChIInChI=1S/C16H15FN2O2/c1-16(2)12-13(16)15(21)19(14(12)20)10-5-6-11(17)9(8-10)4-3-7-18/h5-6,8,12-13H,7,18H2,1-2H3
InChIKeyDCLBGOOHILPGFD-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.28
Rot. Bonds1

About 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 104781101) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID104781101
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(F)c(C#CCN)c3)C(=O)C21
InChIInChI=1S/C16H15FN2O2/c1-16(2)12-13(16)15(21)19(14(12)20)10-5-6-11(17)9(8-10)4-3-7-18/h5-6,8,12-13H,7,18H2,1-2H3
InChIKeyDCLBGOOHILPGFD-UHFFFAOYSA-N
XLogP1.28
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]isoindole-1,3-dione
CID 130744613
3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64853203
2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104781102
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500871
3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835328
3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781081
1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
CID 104781092
2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione
CID 130674400
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid
CID 64835524
3-(2-fluorophenyl)prop-2-yn-1-amine;hydrochloride
CID 75365738
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methylpropane-2-sulfonamide
CID 104781063
3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836768

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 104781101) is 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(c3ccc(F)c(C#CCN)c3)C(=O)C21.
What is the InChIKey of 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is DCLBGOOHILPGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-16(2)12-13(16)15(21)19(14(12)20)10-5-6-11(17)9(8-10)4-3-7-18/h5-6,8,12-13H,7,18H2,1-2H3.
What are the key properties of 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 286.31 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 104781101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).