azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone

C17H27NO2 — CID 2921027

IUPACazepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone
SMILESCC12COC3(C(=O)N4CCCCCC4)CC1CCC32C
InChIInChI=1S/C17H27NO2/c1-15-12-20-17(11-13(15)7-8-16(15,17)2)14(19)18-9-5-3-4-6-10-18/h13H,3-12H2,1-2H3
InChIKeyNCEAMTYRKKLCDM-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.98
Rot. Bonds1

About azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone

azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone (PubChem CID 2921027) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone
PubChem CID2921027
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameazepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone
SMILESCC12COC3(C(=O)N4CCCCCC4)CC1CCC32C
InChIInChI=1S/C17H27NO2/c1-15-12-20-17(11-13(15)7-8-16(15,17)2)14(19)18-9-5-3-4-6-10-18/h13H,3-12H2,1-2H3
InChIKeyNCEAMTYRKKLCDM-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone?
The IUPAC name of azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone (CID 2921027) is azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone is CC12COC3(C(=O)N4CCCCCC4)CC1CCC32C.
What is the InChIKey of azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone?
The InChIKey is NCEAMTYRKKLCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-15-12-20-17(11-13(15)7-8-16(15,17)2)14(19)18-9-5-3-4-6-10-18/h13H,3-12H2,1-2H3.
What are the key properties of azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone?
azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone has a molecular weight of 277.41 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)methanone is sourced from PubChem (CID 2921027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).