(4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine

C16H26N4O — CID 124825190

IUPAC(4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESCC(C)CN1CCO[C@@H]2CCN(c3cnccn3)CC[C@H]21
InChIInChI=1S/C16H26N4O/c1-13(2)12-20-9-10-21-15-4-8-19(7-3-14(15)20)16-11-17-5-6-18-16/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3/t14-,15-/m1/s1
InChIKeyVDSPLGZYEDORDQ-HUUCEWRRSA-N
MW290.41 g/mol
LogP1.80
Rot. Bonds3

About (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine

(4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (PubChem CID 124825190) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.

Molecular Properties

Compound Name(4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
PubChem CID124825190
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESCC(C)CN1CCO[C@@H]2CCN(c3cnccn3)CC[C@H]21
InChIInChI=1S/C16H26N4O/c1-13(2)12-20-9-10-21-15-4-8-19(7-3-14(15)20)16-11-17-5-6-18-16/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3/t14-,15-/m1/s1
InChIKeyVDSPLGZYEDORDQ-HUUCEWRRSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine with MolForge

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Related Compounds

2-[(4aS,7aR)-6-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 124802555
5-(2-methylpropyl)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 126997699
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 56796911
[4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
CID 131648525
(2-ethylmorpholin-4-yl)-(1-pyrazin-2-ylpiperidin-4-yl)methanone
CID 146086784
3-methyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]butanamide
CID 121109026
2-(4-bromopiperidin-1-yl)pyrazine
CID 80674882
ethane;4-pyrazin-2-ylmorpholine
CID 143018931
2-(2-methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane
CID 97484598
4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131643849
(1-pyrazin-2-ylpiperidin-4-yl)methanamine;dihydrochloride
CID 56965638
7-(5-fluoropyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131656472

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The IUPAC name of (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (CID 124825190) is (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.
What is the SMILES notation for (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The canonical SMILES for (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is CC(C)CN1CCO[C@@H]2CCN(c3cnccn3)CC[C@H]21.
What is the InChIKey of (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The InChIKey is VDSPLGZYEDORDQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H26N4O/c1-13(2)12-20-9-10-21-15-4-8-19(7-3-14(15)20)16-11-17-5-6-18-16/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
(4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine has a molecular weight of 290.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-4-(2-methylpropyl)-7-pyrazin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is sourced from PubChem (CID 124825190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).