(5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C15H23N3O — CID 124830922

IUPAC(5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCCN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]2C1
InChIInChI=1S/C15H23N3O/c1-2-17-7-8-19-15-12-18(10-13(15)9-17)11-14-5-3-4-6-16-14/h3-6,13,15H,2,7-12H2,1H3/t13-,15+/m1/s1
InChIKeyJYGJUHXRUUIVRJ-HIFRSBDPSA-N
MW261.37 g/mol
LogP1.23
Rot. Bonds3

About (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 124830922) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID124830922
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCCN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]2C1
InChIInChI=1S/C15H23N3O/c1-2-17-7-8-19-15-12-18(10-13(15)9-17)11-14-5-3-4-6-16-14/h3-6,13,15H,2,7-12H2,1H3/t13-,15+/m1/s1
InChIKeyJYGJUHXRUUIVRJ-HIFRSBDPSA-N
XLogP1.23
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Related Compounds

(5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 127022522
(5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 171694037
(5aS,9aR)-8-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124912085
4-(pyridin-2-ylmethyl)morpholine-2-carbonitrile
CID 78967411
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
1,3-diethyl-5-(pyridin-2-ylmethyl)-1,3,5-triazinane
CID 12969619
5-cyclopropyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185554
(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377440
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188
4-(pyridin-2-ylmethyl)morpholine-2-carbothioamide
CID 79680850
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone
CID 97475037

Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 124830922) is (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is CCN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]2C1.
What is the InChIKey of (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is JYGJUHXRUUIVRJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H23N3O/c1-2-17-7-8-19-15-12-18(10-13(15)9-17)11-14-5-3-4-6-16-14/h3-6,13,15H,2,7-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 261.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 124830922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).