2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C16H13FN4O2 — CID 3356308

IUPAC2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC1COC2(N=C(N)C3(C#N)C(c4ccc(F)cc4)C23C#N)O1
InChIInChI=1S/C16H13FN4O2/c1-9-6-22-16(23-9)15(8-19)12(10-2-4-11(17)5-3-10)14(15,7-18)13(20)21-16/h2-5,9,12H,6H2,1H3,(H2,20,21)
InChIKeyCWAJPFXEZMXMRU-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.40
Rot. Bonds1

About 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 3356308) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID3356308
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC1COC2(N=C(N)C3(C#N)C(c4ccc(F)cc4)C23C#N)O1
InChIInChI=1S/C16H13FN4O2/c1-9-6-22-16(23-9)15(8-19)12(10-2-4-11(17)5-3-10)14(15,7-18)13(20)21-16/h2-5,9,12H,6H2,1H3,(H2,20,21)
InChIKeyCWAJPFXEZMXMRU-UHFFFAOYSA-N
XLogP1.40
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 3356308) is 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CC1COC2(N=C(N)C3(C#N)C(c4ccc(F)cc4)C23C#N)O1.
What is the InChIKey of 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is CWAJPFXEZMXMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-9-6-22-16(23-9)15(8-19)12(10-2-4-11(17)5-3-10)14(15,7-18)13(20)21-16/h2-5,9,12H,6H2,1H3,(H2,20,21).
What are the key properties of 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 312.30 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 3356308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).