(5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

C14H20N2O — CID 132820210

IUPAC(5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESCOc1ccc2c(c1)N1CCCNC[C@H]1CC2
InChIInChI=1S/C14H20N2O/c1-17-13-6-4-11-3-5-12-10-15-7-2-8-16(12)14(11)9-13/h4,6,9,12,15H,2-3,5,7-8,10H2,1H3/t12-/m1/s1
InChIKeyGSFPECCXFKYBSZ-GFCCVEGCSA-N
MW232.33 g/mol
LogP1.81
Rot. Bonds1

About (5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

(5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (PubChem CID 132820210) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.

Molecular Properties

Compound Name(5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
PubChem CID132820210
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESCOc1ccc2c(c1)N1CCCNC[C@H]1CC2
InChIInChI=1S/C14H20N2O/c1-17-13-6-4-11-3-5-12-10-15-7-2-8-16(12)14(11)9-13/h4,6,9,12,15H,2-3,5,7-8,10H2,1H3/t12-/m1/s1
InChIKeyGSFPECCXFKYBSZ-GFCCVEGCSA-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)-10-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)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The IUPAC name of (5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (CID 132820210) is (5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.
What is the SMILES notation for (5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The canonical SMILES for (5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is COc1ccc2c(c1)N1CCCNC[C@H]1CC2.
What is the InChIKey of (5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The InChIKey is GSFPECCXFKYBSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O/c1-17-13-6-4-11-3-5-12-10-15-7-2-8-16(12)14(11)9-13/h4,6,9,12,15H,2-3,5,7-8,10H2,1H3/t12-/m1/s1.
What are the key properties of (5aR)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
(5aR)-10-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)-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is sourced from PubChem (CID 132820210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).