[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone

C18H22N2O3 — CID 124776837

IUPAC[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone
SMILESCO[C@@H]1CC[C@@H]2OCCN(C(=O)c3cccc4cc[nH]c34)[C@H]2C1
InChIInChI=1S/C18H22N2O3/c1-22-13-5-6-16-15(11-13)20(9-10-23-16)18(21)14-4-2-3-12-7-8-19-17(12)14/h2-4,7-8,13,15-16,19H,5-6,9-11H2,1H3/t13-,15+,16+/m1/s1
InChIKeyBTAXXGXBEOMERK-KBMXLJTQSA-N
MW314.38 g/mol
LogP2.58
Rot. Bonds2

About [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone

[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone (PubChem CID 124776837) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone.

Molecular Properties

Compound Name[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone
PubChem CID124776837
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone
SMILESCO[C@@H]1CC[C@@H]2OCCN(C(=O)c3cccc4cc[nH]c34)[C@H]2C1
InChIInChI=1S/C18H22N2O3/c1-22-13-5-6-16-15(11-13)20(9-10-23-16)18(21)14-4-2-3-12-7-8-19-17(12)14/h2-4,7-8,13,15-16,19H,5-6,9-11H2,1H3/t13-,15+,16+/m1/s1
InChIKeyBTAXXGXBEOMERK-KBMXLJTQSA-N
XLogP2.58
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone?
The IUPAC name of [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone (CID 124776837) is [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone.
What is the SMILES notation for [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone?
The canonical SMILES for [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone is CO[C@@H]1CC[C@@H]2OCCN(C(=O)c3cccc4cc[nH]c34)[C@H]2C1.
What is the InChIKey of [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone?
The InChIKey is BTAXXGXBEOMERK-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-22-13-5-6-16-15(11-13)20(9-10-23-16)18(21)14-4-2-3-12-7-8-19-17(12)14/h2-4,7-8,13,15-16,19H,5-6,9-11H2,1H3/t13-,15+,16+/m1/s1.
What are the key properties of [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone?
[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone has a molecular weight of 314.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone is sourced from PubChem (CID 124776837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).