3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone

C17H22N2O2 — CID 65262345

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
SMILESO=C(C1CNCc2ccccc21)N1CCOC2CCCC21
InChIInChI=1S/C17H22N2O2/c20-17(19-8-9-21-16-7-3-6-15(16)19)14-11-18-10-12-4-1-2-5-13(12)14/h1-2,4-5,14-16,18H,3,6-11H2
InChIKeyAODIFHHVQLBTSV-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.65
Rot. Bonds1

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone (PubChem CID 65262345) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
PubChem CID65262345
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
SMILESO=C(C1CNCc2ccccc21)N1CCOC2CCCC21
InChIInChI=1S/C17H22N2O2/c20-17(19-8-9-21-16-7-3-6-15(16)19)14-11-18-10-12-4-1-2-5-13(12)14/h1-2,4-5,14-16,18H,3,6-11H2
InChIKeyAODIFHHVQLBTSV-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone with MolForge

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Related Compounds

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
piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359
2-cyclobutyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573329
(4,4-dimethylazepan-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65281483
3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 102780440
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 82584257
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 107217468
(3-methylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262533
(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 113241095
N-(cyclobutylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260937
(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 81121194
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone (CID 65262345) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone is O=C(C1CNCc2ccccc21)N1CCOC2CCCC21.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The InChIKey is AODIFHHVQLBTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-17(19-8-9-21-16-7-3-6-15(16)19)14-11-18-10-12-4-1-2-5-13(12)14/h1-2,4-5,14-16,18H,3,6-11H2.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone has a molecular weight of 286.37 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone is sourced from PubChem (CID 65262345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).