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

C17H22N2O2 — CID 80564716

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone
SMILESO=C(C1CNc2ccccc21)N1CCOC2CCCCC21
InChIInChI=1S/C17H22N2O2/c20-17(13-11-18-14-6-2-1-5-12(13)14)19-9-10-21-16-8-4-3-7-15(16)19/h1-2,5-6,13,15-16,18H,3-4,7-11H2
InChIKeyWTOVPRGILRYJRZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.37
Rot. Bonds1

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

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone (PubChem CID 80564716) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone
PubChem CID80564716
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone
SMILESO=C(C1CNc2ccccc21)N1CCOC2CCCCC21
InChIInChI=1S/C17H22N2O2/c20-17(13-11-18-14-6-2-1-5-12(13)14)19-9-10-21-16-8-4-3-7-15(16)19/h1-2,5-6,13,15-16,18H,3-4,7-11H2
InChIKeyWTOVPRGILRYJRZ-UHFFFAOYSA-N
XLogP2.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone (CID 80564716) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone is O=C(C1CNc2ccccc21)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone?
The InChIKey is WTOVPRGILRYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-17(13-11-18-14-6-2-1-5-12(13)14)19-9-10-21-16-8-4-3-7-15(16)19/h1-2,5-6,13,15-16,18H,3-4,7-11H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone has a molecular weight of 286.37 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone is sourced from PubChem (CID 80564716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).