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

C17H24N2O3 — CID 124818591

IUPAC1-[(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
SMILESCc1ccc(OCC(=O)N2C[C@H]3CN(C)CCO[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O3/c1-13-3-5-15(6-4-13)22-12-17(20)19-10-14-9-18(2)7-8-21-16(14)11-19/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyNZYVXZMREKEVDJ-ZBFHGGJFSA-N
MW304.39 g/mol
LogP1.16
Rot. Bonds3

About 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

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 (PubChem CID 124818591) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124818591
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[(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
SMILESCc1ccc(OCC(=O)N2C[C@H]3CN(C)CCO[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O3/c1-13-3-5-15(6-4-13)22-12-17(20)19-10-14-9-18(2)7-8-21-16(14)11-19/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyNZYVXZMREKEVDJ-ZBFHGGJFSA-N
XLogP1.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
2-(4-methylphenoxy)-1-[(2S)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 92757449
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(4-methylphenyl)phenoxy]ethanone
CID 42964480
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 124821230
2-(4-fluorophenoxy)-1-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 129316369
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
2-(4-tert-butylphenoxy)-1-[2-(4-methylphenyl)morpholin-4-yl]ethanone
CID 121134838
1-[2-(4-ethylphenyl)morpholin-4-yl]-2-(4-methylphenoxy)ethanone
CID 110364025
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-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 70762881
2-(4-methylphenoxy)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(OCC(=O)N2C[C@H]3CN(C)CCO[C@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is NZYVXZMREKEVDJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13-3-5-15(6-4-13)22-12-17(20)19-10-14-9-18(2)7-8-21-16(14)11-19/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 304.39 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124818591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).