2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

C17H20F2N4O2 — CID 177239436

IUPAC2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCN1Cc2cc(N3CCCN(CC(F)F)C3=O)c(O)cc2C1CC#N
InChIInChI=1S/C17H20F2N4O2/c1-21-9-11-7-14(15(24)8-12(11)13(21)3-4-20)23-6-2-5-22(17(23)25)10-16(18)19/h7-8,13,16,24H,2-3,5-6,9-10H2,1H3
InChIKeyKTVFOEYASRKXIG-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.69
Rot. Bonds4

About 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177239436) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177239436
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCN1Cc2cc(N3CCCN(CC(F)F)C3=O)c(O)cc2C1CC#N
InChIInChI=1S/C17H20F2N4O2/c1-21-9-11-7-14(15(24)8-12(11)13(21)3-4-20)23-6-2-5-22(17(23)25)10-16(18)19/h7-8,13,16,24H,2-3,5-6,9-10H2,1H3
InChIKeyKTVFOEYASRKXIG-UHFFFAOYSA-N
XLogP2.69
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177239436) is 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is CN1Cc2cc(N3CCCN(CC(F)F)C3=O)c(O)cc2C1CC#N.
What is the InChIKey of 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is KTVFOEYASRKXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-21-9-11-7-14(15(24)8-12(11)13(21)3-4-20)23-6-2-5-22(17(23)25)10-16(18)19/h7-8,13,16,24H,2-3,5-6,9-10H2,1H3.
What are the key properties of 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 350.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2,2-difluoroethyl)-2-oxo-1,3-diazinan-1-yl]-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177239436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).