3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one

C16H20N2O2 — CID 83029387

IUPAC3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one
SMILESCC1(C)CC(Nc2cc3ccccc3c(=O)[nH]2)CCO1
InChIInChI=1S/C16H20N2O2/c1-16(2)10-12(7-8-20-16)17-14-9-11-5-3-4-6-13(11)15(19)18-14/h3-6,9,12H,7-8,10H2,1-2H3,(H2,17,18,19)
InChIKeyDXRKTSSSNWDWOW-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.90
Rot. Bonds2

About 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one

3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one (PubChem CID 83029387) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one
PubChem CID83029387
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one
SMILESCC1(C)CC(Nc2cc3ccccc3c(=O)[nH]2)CCO1
InChIInChI=1S/C16H20N2O2/c1-16(2)10-12(7-8-20-16)17-14-9-11-5-3-4-6-13(11)15(19)18-14/h3-6,9,12H,7-8,10H2,1-2H3,(H2,17,18,19)
InChIKeyDXRKTSSSNWDWOW-UHFFFAOYSA-N
XLogP2.90
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one (CID 83029387) is 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one is CC1(C)CC(Nc2cc3ccccc3c(=O)[nH]2)CCO1.
What is the InChIKey of 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is DXRKTSSSNWDWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2)10-12(7-8-20-16)17-14-9-11-5-3-4-6-13(11)15(19)18-14/h3-6,9,12H,7-8,10H2,1-2H3,(H2,17,18,19).
What are the key properties of 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one?
3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 83029387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).