2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile

C21H14FN3O2 — CID 4971887

IUPAC2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile
SMILES[H]/N=c1\c(C#N)c(-c2ccc(F)cc2)cc2n1CCc1cc3c(cc1-2)OCO3
InChIInChI=1S/C21H14FN3O2/c22-14-3-1-12(2-4-14)15-8-18-16-9-20-19(26-11-27-20)7-13(16)5-6-25(18)21(24)17(15)10-23/h1-4,7-9,24H,5-6,11H2/b24-21+
InChIKeyQNPFBQNOKQHKSA-DARPEHSRSA-N
MW359.36 g/mol
LogP3.60
Rot. Bonds1

About 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile

2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile (PubChem CID 4971887) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile
PubChem CID4971887
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile
SMILES[H]/N=c1\c(C#N)c(-c2ccc(F)cc2)cc2n1CCc1cc3c(cc1-2)OCO3
InChIInChI=1S/C21H14FN3O2/c22-14-3-1-12(2-4-14)15-8-18-16-9-20-19(26-11-27-20)7-13(16)5-6-25(18)21(24)17(15)10-23/h1-4,7-9,24H,5-6,11H2/b24-21+
InChIKeyQNPFBQNOKQHKSA-DARPEHSRSA-N
XLogP3.60
TPSA71.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile (CID 4971887) is 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile is [H]/N=c1\c(C#N)c(-c2ccc(F)cc2)cc2n1CCc1cc3c(cc1-2)OCO3.
What is the InChIKey of 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile?
The InChIKey is QNPFBQNOKQHKSA-DARPEHSRSA-N. The full InChI is InChI=1S/C21H14FN3O2/c22-14-3-1-12(2-4-14)15-8-18-16-9-20-19(26-11-27-20)7-13(16)5-6-25(18)21(24)17(15)10-23/h1-4,7-9,24H,5-6,11H2/b24-21+.
What are the key properties of 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile?
2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile has a molecular weight of 359.36 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-imino-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizine-3-carbonitrile is sourced from PubChem (CID 4971887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).