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

C17H22N4O2 — CID 177238537

IUPAC2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
SMILESCCN1CCCN(c2cc3c(cc2OC)C(CC#N)NC3)C1=O
InChIInChI=1S/C17H22N4O2/c1-3-20-7-4-8-21(17(20)22)15-9-12-11-19-14(5-6-18)13(12)10-16(15)23-2/h9-10,14,19H,3-5,7-8,11H2,1-2H3
InChIKeyNOCQYBWFMGLDAK-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.41
Rot. Bonds4

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

2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile (PubChem CID 177238537) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
PubChem CID177238537
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile
SMILESCCN1CCCN(c2cc3c(cc2OC)C(CC#N)NC3)C1=O
InChIInChI=1S/C17H22N4O2/c1-3-20-7-4-8-21(17(20)22)15-9-12-11-19-14(5-6-18)13(12)10-16(15)23-2/h9-10,14,19H,3-5,7-8,11H2,1-2H3
InChIKeyNOCQYBWFMGLDAK-UHFFFAOYSA-N
XLogP2.41
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile (CID 177238537) is 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile is CCN1CCCN(c2cc3c(cc2OC)C(CC#N)NC3)C1=O.
What is the InChIKey of 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
The InChIKey is NOCQYBWFMGLDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-20-7-4-8-21(17(20)22)15-9-12-11-19-14(5-6-18)13(12)10-16(15)23-2/h9-10,14,19H,3-5,7-8,11H2,1-2H3.
What are the key properties of 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile?
2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile has a molecular weight of 314.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-2,3-dihydro-1H-isoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).