9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine

C18H23NO2 — CID 145090177

IUPAC9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine
SMILESCOc1ccc2oc3c(c2c1)CCNC1CCC(C)CC31
InChIInChI=1S/C18H23NO2/c1-11-3-5-16-15(9-11)18-13(7-8-19-16)14-10-12(20-2)4-6-17(14)21-18/h4,6,10-11,15-16,19H,3,5,7-9H2,1-2H3
InChIKeyKSLFBFWJNGVHAC-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.86
Rot. Bonds1

About 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine

9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine (PubChem CID 145090177) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine.

Molecular Properties

Compound Name9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine
PubChem CID145090177
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine
SMILESCOc1ccc2oc3c(c2c1)CCNC1CCC(C)CC31
InChIInChI=1S/C18H23NO2/c1-11-3-5-16-15(9-11)18-13(7-8-19-16)14-10-12(20-2)4-6-17(14)21-18/h4,6,10-11,15-16,19H,3,5,7-9H2,1-2H3
InChIKeyKSLFBFWJNGVHAC-UHFFFAOYSA-N
XLogP3.86
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine?
The IUPAC name of 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine (CID 145090177) is 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine.
What is the SMILES notation for 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine?
The canonical SMILES for 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine is COc1ccc2oc3c(c2c1)CCNC1CCC(C)CC31.
What is the InChIKey of 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine?
The InChIKey is KSLFBFWJNGVHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-11-3-5-16-15(9-11)18-13(7-8-19-16)14-10-12(20-2)4-6-17(14)21-18/h4,6,10-11,15-16,19H,3,5,7-9H2,1-2H3.
What are the key properties of 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine?
9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine has a molecular weight of 285.39 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine is sourced from PubChem (CID 145090177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).