6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one

C16H16N2O2 — CID 18350429

IUPAC6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-n3cc4c(c3)CCCC4)cc2N1
InChIInChI=1S/C16H16N2O2/c19-16-10-20-15-6-5-13(7-14(15)17-16)18-8-11-3-1-2-4-12(11)9-18/h5-9H,1-4,10H2,(H,17,19)
InChIKeyJWFDPTMKCHIKGJ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.69
Rot. Bonds1

About 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one

6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 18350429) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one
PubChem CID18350429
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-n3cc4c(c3)CCCC4)cc2N1
InChIInChI=1S/C16H16N2O2/c19-16-10-20-15-6-5-13(7-14(15)17-16)18-8-11-3-1-2-4-12(11)9-18/h5-9H,1-4,10H2,(H,17,19)
InChIKeyJWFDPTMKCHIKGJ-UHFFFAOYSA-N
XLogP2.69
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one (CID 18350429) is 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-n3cc4c(c3)CCCC4)cc2N1.
What is the InChIKey of 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is JWFDPTMKCHIKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-16-10-20-15-6-5-13(7-14(15)17-16)18-8-11-3-1-2-4-12(11)9-18/h5-9H,1-4,10H2,(H,17,19).
What are the key properties of 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one?
6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 268.32 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,6,7-tetrahydroisoindol-2-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 18350429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).