(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone

C17H22N2O2 — CID 114945932

IUPAC(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC1(C)C2OCCC2C1(N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C17H22N2O2/c1-16(2)14-13(7-8-21-14)17(16,18)15(20)19-9-11-5-3-4-6-12(11)10-19/h3-6,13-14H,7-10,18H2,1-2H3
InChIKeyZZEUOLBJTKVCEP-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.67
Rot. Bonds1

About (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone

(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 114945932) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID114945932
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC1(C)C2OCCC2C1(N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C17H22N2O2/c1-16(2)14-13(7-8-21-14)17(16,18)15(20)19-9-11-5-3-4-6-12(11)10-19/h3-6,13-14H,7-10,18H2,1-2H3
InChIKeyZZEUOLBJTKVCEP-UHFFFAOYSA-N
XLogP1.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone (CID 114945932) is (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone is CC1(C)C2OCCC2C1(N)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is ZZEUOLBJTKVCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-16(2)14-13(7-8-21-14)17(16,18)15(20)19-9-11-5-3-4-6-12(11)10-19/h3-6,13-14H,7-10,18H2,1-2H3.
What are the key properties of (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone?
(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 286.37 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 114945932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).