(4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C18H23N3O3 — CID 122570370

IUPAC(4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCOc1cccc(-c2nc(CN3C[C@@H]4NCCO[C@H]4C3)c(C)o2)c1
InChIInChI=1S/C18H23N3O3/c1-12-15(9-21-10-16-17(11-21)23-7-6-19-16)20-18(24-12)13-4-3-5-14(8-13)22-2/h3-5,8,16-17,19H,6-7,9-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyLLRCZZPMHCPVQH-IRXDYDNUSA-N
MW329.40 g/mol
LogP1.83
Rot. Bonds4

About (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 122570370) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID122570370
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCOc1cccc(-c2nc(CN3C[C@@H]4NCCO[C@H]4C3)c(C)o2)c1
InChIInChI=1S/C18H23N3O3/c1-12-15(9-21-10-16-17(11-21)23-7-6-19-16)20-18(24-12)13-4-3-5-14(8-13)22-2/h3-5,8,16-17,19H,6-7,9-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyLLRCZZPMHCPVQH-IRXDYDNUSA-N
XLogP1.83
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(2-phenylmorpholin-4-yl)ethanone
CID 110354510
2-(3-chlorophenyl)-5-methyl-4-[[(3R)-3-methylpiperazin-1-yl]methyl]-1,3-oxazole
CID 95216234
(3R)-N,N-dimethyl-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine
CID 95885384
5-methyl-2-(3-phenoxyphenyl)-4-(thiomorpholin-4-ylmethyl)-1,3-oxazole
CID 26329784
(4aS,7aS)-6-(isoquinolin-5-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
CID 154906466
2-(3-chlorophenyl)-4-[[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084976
(2S,6R)-4-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2,6-dimethylmorpholine
CID 29258727
1-(4-acetylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355555
4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]morpholine
CID 30851824
(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 59026555
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
N-ethyl-1-[[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidine-3-carboxamide
CID 70760923

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 122570370) is (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is COc1cccc(-c2nc(CN3C[C@@H]4NCCO[C@H]4C3)c(C)o2)c1.
What is the InChIKey of (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is LLRCZZPMHCPVQH-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-15(9-21-10-16-17(11-21)23-7-6-19-16)20-18(24-12)13-4-3-5-14(8-13)22-2/h3-5,8,16-17,19H,6-7,9-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 329.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 122570370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).