2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile

C16H20N4O2 — CID 177238413

IUPAC2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
SMILESCOc1cc2c(cc1N1CCCN(C)C1=O)CNC2CC#N
InChIInChI=1S/C16H20N4O2/c1-19-6-3-7-20(16(19)21)14-8-11-10-18-13(4-5-17)12(11)9-15(14)22-2/h8-9,13,18H,3-4,6-7,10H2,1-2H3
InChIKeyPHGNAEGWTYVHJV-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.02
Rot. Bonds3

About 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile

2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile (PubChem CID 177238413) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
PubChem CID177238413
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
SMILESCOc1cc2c(cc1N1CCCN(C)C1=O)CNC2CC#N
InChIInChI=1S/C16H20N4O2/c1-19-6-3-7-20(16(19)21)14-8-11-10-18-13(4-5-17)12(11)9-15(14)22-2/h8-9,13,18H,3-4,6-7,10H2,1-2H3
InChIKeyPHGNAEGWTYVHJV-UHFFFAOYSA-N
XLogP2.02
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The IUPAC name of 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile (CID 177238413) is 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile is COc1cc2c(cc1N1CCCN(C)C1=O)CNC2CC#N.
What is the InChIKey of 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The InChIKey is PHGNAEGWTYVHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-6-3-7-20(16(19)21)14-8-11-10-18-13(4-5-17)12(11)9-15(14)22-2/h8-9,13,18H,3-4,6-7,10H2,1-2H3.
What are the key properties of 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile has a molecular weight of 300.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-2,3-dihydro-1H-isoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).