(5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine

C11H22N2O2 — CID 86820389

IUPAC(5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
SMILESCOCCN1CCOC[C@H]2CCNC[C@H]21
InChIInChI=1S/C11H22N2O2/c1-14-6-4-13-5-7-15-9-10-2-3-12-8-11(10)13/h10-12H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyYHPOWOPKTQYTHZ-GHMZBOCLSA-N
MW214.31 g/mol
LogP-0.06
Rot. Bonds3

About (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine

(5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine (PubChem CID 86820389) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
PubChem CID86820389
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name(5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
SMILESCOCCN1CCOC[C@H]2CCNC[C@H]21
InChIInChI=1S/C11H22N2O2/c1-14-6-4-13-5-7-15-9-10-2-3-12-8-11(10)13/h10-12H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyYHPOWOPKTQYTHZ-GHMZBOCLSA-N
XLogP-0.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine with MolForge

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Related Compounds

3-Ethyl-2-(morpholin-4-yl)pentan-1-amine
CID 16228000
4-(Piperidin-3-yl)-1,4-oxazepane
CID 62986951
1-Methyl-decahydropyrido[3,4-E][1,4]oxazepine
CID 86820386
(2S,3S)-3-methyl-1-morpholin-4-ylpentan-2-amine
CID 28406548
N-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)ethanamine
CID 75443090
(6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine
CID 177261770
(2S)-3-methyl-1-N-(2-morpholin-4-ylethyl)pentane-1,2-diamine
CID 68721298
2,3,4,6,7,9,10,10a-octahydro-1H-pyrazino[1,2-d][1,4]oxazepine
CID 122552724
4-(Methoxymethyl)-1-propan-2-ylpiperidine;4-propan-2-yl-1,4-oxazepane
CID 142358619
3-methyl-1-N-(1-morpholin-4-ylpropan-2-yl)pentane-1,2-diamine
CID 144050367
(10aS)-10a-methyl-1,2,3,4,6,7,9,10-octahydropyrazino[1,2-d][1,4]oxazepine
CID 145594450
N,3-di(propan-2-yl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-amine
CID 155161763

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The IUPAC name of (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine (CID 86820389) is (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine.
What is the SMILES notation for (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The canonical SMILES for (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine is COCCN1CCOC[C@H]2CCNC[C@H]21.
What is the InChIKey of (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The InChIKey is YHPOWOPKTQYTHZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-14-6-4-13-5-7-15-9-10-2-3-12-8-11(10)13/h10-12H,2-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
(5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine has a molecular weight of 214.31 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-1-(2-methoxyethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine is sourced from PubChem (CID 86820389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).