(5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

C14H20N2O — CID 132820208

IUPAC(5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESCOc1cccc2c1CC[C@@H]1CNCCCN21
InChIInChI=1S/C14H20N2O/c1-17-14-5-2-4-13-12(14)7-6-11-10-15-8-3-9-16(11)13/h2,4-5,11,15H,3,6-10H2,1H3/t11-/m1/s1
InChIKeyAMAODCYTBRQIQI-LLVKDONJSA-N
MW232.33 g/mol
LogP1.81
Rot. Bonds1

About (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

(5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (PubChem CID 132820208) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.

Molecular Properties

Compound Name(5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
PubChem CID132820208
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESCOc1cccc2c1CC[C@@H]1CNCCCN21
InChIInChI=1S/C14H20N2O/c1-17-14-5-2-4-13-12(14)7-6-11-10-15-8-3-9-16(11)13/h2,4-5,11,15H,3,6-10H2,1H3/t11-/m1/s1
InChIKeyAMAODCYTBRQIQI-LLVKDONJSA-N
XLogP1.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The IUPAC name of (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (CID 132820208) is (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.
What is the SMILES notation for (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The canonical SMILES for (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is COc1cccc2c1CC[C@@H]1CNCCCN21.
What is the InChIKey of (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The InChIKey is AMAODCYTBRQIQI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O/c1-17-14-5-2-4-13-12(14)7-6-11-10-15-8-3-9-16(11)13/h2,4-5,11,15H,3,6-10H2,1H3/t11-/m1/s1.
What are the key properties of (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
(5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline has a molecular weight of 232.33 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-8-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is sourced from PubChem (CID 132820208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).