5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one

C20H22N2O3 — CID 154845862

IUPAC5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one
SMILESCc1ccc(C2CCCCCN2C(=O)c2ccc3c(c2)CNC3=O)o1
InChIInChI=1S/C20H22N2O3/c1-13-6-9-18(25-13)17-5-3-2-4-10-22(17)20(24)14-7-8-16-15(11-14)12-21-19(16)23/h6-9,11,17H,2-5,10,12H2,1H3,(H,21,23)
InChIKeyDTGMRENNEWGJBL-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.59
Rot. Bonds2

About 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one

5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one (PubChem CID 154845862) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one
PubChem CID154845862
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one
SMILESCc1ccc(C2CCCCCN2C(=O)c2ccc3c(c2)CNC3=O)o1
InChIInChI=1S/C20H22N2O3/c1-13-6-9-18(25-13)17-5-3-2-4-10-22(17)20(24)14-7-8-16-15(11-14)12-21-19(16)23/h6-9,11,17H,2-5,10,12H2,1H3,(H,21,23)
InChIKeyDTGMRENNEWGJBL-UHFFFAOYSA-N
XLogP3.59
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one (CID 154845862) is 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one is Cc1ccc(C2CCCCCN2C(=O)c2ccc3c(c2)CNC3=O)o1.
What is the InChIKey of 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one?
The InChIKey is DTGMRENNEWGJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-6-9-18(25-13)17-5-3-2-4-10-22(17)20(24)14-7-8-16-15(11-14)12-21-19(16)23/h6-9,11,17H,2-5,10,12H2,1H3,(H,21,23).
What are the key properties of 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one?
5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one has a molecular weight of 338.41 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methylfuran-2-yl)azepane-1-carbonyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154845862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).