1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C19H26N2O4 — CID 157011056

IUPAC1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCOC[C@@]12COC[C@@H]1CN(C(=O)CN1CCOc3ccccc3C1)C2
InChIInChI=1S/C19H26N2O4/c1-23-13-19-12-21(9-16(19)11-24-14-19)18(22)10-20-6-7-25-17-5-3-2-4-15(17)8-20/h2-5,16H,6-14H2,1H3/t16-,19-/m0/s1
InChIKeyODSRIIWESHHCPA-LPHOPBHVSA-N
MW346.43 g/mol
LogP1.00
Rot. Bonds4

About 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 157011056) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID157011056
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCOC[C@@]12COC[C@@H]1CN(C(=O)CN1CCOc3ccccc3C1)C2
InChIInChI=1S/C19H26N2O4/c1-23-13-19-12-21(9-16(19)11-24-14-19)18(22)10-20-6-7-25-17-5-3-2-4-15(17)8-20/h2-5,16H,6-14H2,1H3/t16-,19-/m0/s1
InChIKeyODSRIIWESHHCPA-LPHOPBHVSA-N
XLogP1.00
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone with MolForge

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Related Compounds

2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 163315848
methyl (3aS,6aS)-5-[2-(1,3-dihydroisoindol-2-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162626555
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162630615
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135113258
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 162637297
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 157018020
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(4-ethoxyphenyl)propan-1-one
CID 124799034
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 162634148
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 157018312
(3aR,6aS)-3a-(methoxymethyl)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124797045
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 157011056) is 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is COC[C@@]12COC[C@@H]1CN(C(=O)CN1CCOc3ccccc3C1)C2.
What is the InChIKey of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is ODSRIIWESHHCPA-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-23-13-19-12-21(9-16(19)11-24-14-19)18(22)10-20-6-7-25-17-5-3-2-4-15(17)8-20/h2-5,16H,6-14H2,1H3/t16-,19-/m0/s1.
What are the key properties of 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 346.43 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 157011056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).