(4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C18H24N4O2 — CID 124739757

IUPAC(4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCc1noc(CN2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)n1
InChIInChI=1S/C18H24N4O2/c1-2-17-19-18(24-20-17)13-21-11-15-16(12-21)23-9-8-22(15)10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16-/m0/s1
InChIKeyTXHHHFMLNDLXMQ-HOTGVXAUSA-N
MW328.42 g/mol
LogP1.72
Rot. Bonds5

About (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 124739757) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID124739757
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCc1noc(CN2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)n1
InChIInChI=1S/C18H24N4O2/c1-2-17-19-18(24-20-17)13-21-11-15-16(12-21)23-9-8-22(15)10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16-/m0/s1
InChIKeyTXHHHFMLNDLXMQ-HOTGVXAUSA-N
XLogP1.72
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97082351
4-benzyl-6-(4,6-dimethylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71919430
(4aR,7aS)-4-benzyl-6-(2,3-dihydro-1H-indol-7-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 120854870
(4aS,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 155877501
4-benzyl-6-(6-ethyl-5-fluoropyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133420207
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383
4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133490506
4-benzyl-6-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133494608

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 124739757) is (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CCc1noc(CN2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)n1.
What is the InChIKey of (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is TXHHHFMLNDLXMQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-17-19-18(24-20-17)13-21-11-15-16(12-21)23-9-8-22(15)10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 328.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 124739757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).