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

C15H22N2O — CID 86820387

IUPAC(5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
SMILESc1ccc(CN2CCOC[C@H]3CCNC[C@H]32)cc1
InChIInChI=1S/C15H22N2O/c1-2-4-13(5-3-1)11-17-8-9-18-12-14-6-7-16-10-15(14)17/h1-5,14-16H,6-12H2/t14-,15-/m1/s1
InChIKeyVZTGACHYTPOBRI-HUUCEWRRSA-N
MW246.35 g/mol
LogP1.50
Rot. Bonds2

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

(5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine (PubChem CID 86820387) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
PubChem CID86820387
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
SMILESc1ccc(CN2CCOC[C@H]3CCNC[C@H]32)cc1
InChIInChI=1S/C15H22N2O/c1-2-4-13(5-3-1)11-17-8-9-18-12-14-6-7-16-10-15(14)17/h1-5,14-16H,6-12H2/t14-,15-/m1/s1
InChIKeyVZTGACHYTPOBRI-HUUCEWRRSA-N
XLogP1.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS,9aS)-1-benzyl-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

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2-(Morpholin-4-yl)-1-phenylethan-1-amine
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N-[(2-Fluorophenyl)methyl]-4-morpholineethanamine
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CID 46937405
1-(Morpholin-4-yl)-1-phenylpropan-2-amine
CID 3697140
[4-(Morpholin-4-ylmethyl)phenyl]methanamine
CID 2795501
rac-(4aR,7aS)-4-benzyl-octahydropyrrolo[3,4-b]morpholine
CID 10856960
(4-Benzylmorpholin-2-ylmethyl)methylamine
CID 51358399
Benzyl-(3-morpholin-4-yl-propyl)-amine
CID 206108

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The IUPAC name of (5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine (CID 86820387) is (5aS,9aS)-1-benzyl-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-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The canonical SMILES for (5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine is c1ccc(CN2CCOC[C@H]3CCNC[C@H]32)cc1.
What is the InChIKey of (5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The InChIKey is VZTGACHYTPOBRI-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-4-13(5-3-1)11-17-8-9-18-12-14-6-7-16-10-15(14)17/h1-5,14-16H,6-12H2/t14-,15-/m1/s1.
What are the key properties of (5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
(5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine has a molecular weight of 246.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-1-benzyl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine is sourced from PubChem (CID 86820387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).