1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone

C19H26N2O3 — CID 97486949

IUPAC1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C19H26N2O3/c22-19(14-24-17-4-2-1-3-5-17)21-12-16-11-20(10-15-6-7-15)8-9-23-18(16)13-21/h1-5,15-16,18H,6-14H2/t16-,18+/m0/s1
InChIKeyGDDXQURQSFCFMP-FUHWJXTLSA-N
MW330.43 g/mol
LogP1.63
Rot. Bonds5

About 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone

1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone (PubChem CID 97486949) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone
PubChem CID97486949
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C19H26N2O3/c22-19(14-24-17-4-2-1-3-5-17)21-12-16-11-20(10-15-6-7-15)8-9-23-18(16)13-21/h1-5,15-16,18H,6-14H2/t16-,18+/m0/s1
InChIKeyGDDXQURQSFCFMP-FUHWJXTLSA-N
XLogP1.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
CID 124831033
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-methylphenoxy)ethanone
CID 124818591
1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone
CID 97420193
1-[(5aR,8aR)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
CID 124788316
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylindol-2-yl)methanone
CID 131691496
1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 124782945
2-[4-(2-phenoxyacetyl)morpholin-2-yl]acetic acid
CID 66421533
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,5-difluoro-4-pyridinyl)methanone
CID 131691576
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone (CID 97486949) is 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1.
What is the InChIKey of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone?
The InChIKey is GDDXQURQSFCFMP-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-19(14-24-17-4-2-1-3-5-17)21-12-16-11-20(10-15-6-7-15)8-9-23-18(16)13-21/h1-5,15-16,18H,6-14H2/t16-,18+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone?
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone has a molecular weight of 330.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone is sourced from PubChem (CID 97486949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).