(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C16H24N2O2 — CID 97420164

IUPAC(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1ccccc1CN1C[C@@H]2CN(C)CCO[C@@H]2C1
InChIInChI=1S/C16H24N2O2/c1-17-7-8-20-16-12-18(11-14(16)9-17)10-13-5-3-4-6-15(13)19-2/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyBXLJSJGHLVWLAX-GOEBONIOSA-N
MW276.38 g/mol
LogP1.46
Rot. Bonds3

About (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420164) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420164
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1ccccc1CN1C[C@@H]2CN(C)CCO[C@@H]2C1
InChIInChI=1S/C16H24N2O2/c1-17-7-8-20-16-12-18(11-14(16)9-17)10-13-5-3-4-6-15(13)19-2/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyBXLJSJGHLVWLAX-GOEBONIOSA-N
XLogP1.46
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-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)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420340
4-[(2-methoxyphenyl)methyl]morpholine-2-carbonitrile
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(2S,6S)-4-[(2-methoxyphenyl)methyl]-2,6-dimethylmorpholine
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1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98896503
(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98896704
(5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124814911
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1-[(2-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575175
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
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2-[(2R,3aS,6aS)-5-[(2-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420164) is (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is COc1ccccc1CN1C[C@@H]2CN(C)CCO[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is BXLJSJGHLVWLAX-GOEBONIOSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17-7-8-20-16-12-18(11-14(16)9-17)10-13-5-3-4-6-15(13)19-2/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 276.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).