6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one

C39H47N5O6 — CID 167604730

IUPAC6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one
SMILESCC1(C)CC(c2ccc3[nH]c(=O)oc3c2)CCN1.O=c1[nH]c2ccc(C3CCCCC3)cc2o1.O=c1[nH]c2ccc(C3CCNCC3)cc2o1
InChIInChI=1S/C14H18N2O2.C13H15NO2.C12H14N2O2/c1-14(2)8-10(5-6-15-14)9-3-4-11-12(7-9)18-13(17)16-11;15-13-14-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9;15-12-14-10-2-1-9(7-11(10)16-12)8-3-5-13-6-4-8/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17);6-9H,1-5H2,(H,14,15);1-2,7-8,13H,3-6H2,(H,14,15)
InChIKeyKFLWXHFYXABPBE-UHFFFAOYSA-N
MW681.83 g/mol
LogP7.12
Rot. Bonds3

About 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one

6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one (PubChem CID 167604730) has the molecular formula C39H47N5O6 and a molecular weight of 681.83 g/mol. Its IUPAC name is 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one
PubChem CID167604730
Molecular FormulaC39H47N5O6
Molecular Weight681.83 g/mol
Exact Mass681.35
IUPAC Name6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one
SMILESCC1(C)CC(c2ccc3[nH]c(=O)oc3c2)CCN1.O=c1[nH]c2ccc(C3CCCCC3)cc2o1.O=c1[nH]c2ccc(C3CCNCC3)cc2o1
InChIInChI=1S/C14H18N2O2.C13H15NO2.C12H14N2O2/c1-14(2)8-10(5-6-15-14)9-3-4-11-12(7-9)18-13(17)16-11;15-13-14-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9;15-12-14-10-2-1-9(7-11(10)16-12)8-3-5-13-6-4-8/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17);6-9H,1-5H2,(H,14,15);1-2,7-8,13H,3-6H2,(H,14,15)
InChIKeyKFLWXHFYXABPBE-UHFFFAOYSA-N
XLogP7.12
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 57.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one (CID 167604730) is 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one is CC1(C)CC(c2ccc3[nH]c(=O)oc3c2)CCN1.O=c1[nH]c2ccc(C3CCCCC3)cc2o1.O=c1[nH]c2ccc(C3CCNCC3)cc2o1.
What is the InChIKey of 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one?
The InChIKey is KFLWXHFYXABPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C13H15NO2.C12H14N2O2/c1-14(2)8-10(5-6-15-14)9-3-4-11-12(7-9)18-13(17)16-11;15-13-14-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9;15-12-14-10-2-1-9(7-11(10)16-12)8-3-5-13-6-4-8/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17);6-9H,1-5H2,(H,14,15);1-2,7-8,13H,3-6H2,(H,14,15).
What are the key properties of 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one?
6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one has a molecular weight of 681.83 g/mol, XLogP of 7.12, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).