(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone

C22H24N2O2S — CID 71851807

IUPAC(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone
SMILESO=C(C1Cc2ccccc2S1)N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C22H24N2O2S/c25-22(21-12-17-8-4-5-9-20(17)27-21)24-14-18-19(15-24)26-11-10-23(18)13-16-6-2-1-3-7-16/h1-9,18-19,21H,10-15H2
InChIKeyVMUXUBAHURMICW-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.82
Rot. Bonds3

About (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone

(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone (PubChem CID 71851807) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone
PubChem CID71851807
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone
SMILESO=C(C1Cc2ccccc2S1)N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C22H24N2O2S/c25-22(21-12-17-8-4-5-9-20(17)27-21)24-14-18-19(15-24)26-11-10-23(18)13-16-6-2-1-3-7-16/h1-9,18-19,21H,10-15H2
InChIKeyVMUXUBAHURMICW-UHFFFAOYSA-N
XLogP2.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-thiophen-2-ylmethanone
CID 71970238
1-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97015555
2,3-dihydro-1-benzothiophen-2-yl-(2-phenylmorpholin-4-yl)methanone
CID 134040086
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone
CID 71970205
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
4-benzyl-N-(2-methylcyclopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 71970355
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97002306
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97066356
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
(4aS,7aS)-4-benzyl-N-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97082326

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone (CID 71851807) is (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone is O=C(C1Cc2ccccc2S1)N1CC2OCCN(Cc3ccccc3)C2C1.
What is the InChIKey of (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone?
The InChIKey is VMUXUBAHURMICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-22(21-12-17-8-4-5-9-20(17)27-21)24-14-18-19(15-24)26-11-10-23(18)13-16-6-2-1-3-7-16/h1-9,18-19,21H,10-15H2.
What are the key properties of (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone?
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone has a molecular weight of 380.51 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 71851807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).