[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone

C22H22ClN3O2 — CID 98775878

IUPAC[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccc(Cl)cc2[nH]1)N1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1
InChIInChI=1S/C22H22ClN3O2/c23-17-7-6-16-10-19(24-18(16)11-17)22(27)26-13-20-21(14-26)28-9-8-25(20)12-15-4-2-1-3-5-15/h1-7,10-11,20-21,24H,8-9,12-14H2/t20-,21-/m1/s1
InChIKeyUDFXPFALALUPSA-NHCUHLMSSA-N
MW395.89 g/mol
LogP3.55
Rot. Bonds3

About [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone

[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone (PubChem CID 98775878) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone
PubChem CID98775878
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccc(Cl)cc2[nH]1)N1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1
InChIInChI=1S/C22H22ClN3O2/c23-17-7-6-16-10-19(24-18(16)11-17)22(27)26-13-20-21(14-26)28-9-8-25(20)12-15-4-2-1-3-5-15/h1-7,10-11,20-21,24H,8-9,12-14H2/t20-,21-/m1/s1
InChIKeyUDFXPFALALUPSA-NHCUHLMSSA-N
XLogP3.55
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-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
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 97066807
(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]-(2-methylfuran-3-yl)methanone
CID 97002306
[(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
[(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-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-hydroxy-4-nitrophenyl)methanone
CID 98878257
[4-(6-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38908871
(3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978687
4-benzyl-N-(2-methylcyclopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 71970355

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone?
The IUPAC name of [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone (CID 98775878) is [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone.
What is the SMILES notation for [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone?
The canonical SMILES for [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone is O=C(c1cc2ccc(Cl)cc2[nH]1)N1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1.
What is the InChIKey of [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone?
The InChIKey is UDFXPFALALUPSA-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-17-7-6-16-10-19(24-18(16)11-17)22(27)26-13-20-21(14-26)28-9-8-25(20)12-15-4-2-1-3-5-15/h1-7,10-11,20-21,24H,8-9,12-14H2/t20-,21-/m1/s1.
What are the key properties of [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone?
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone has a molecular weight of 395.89 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone is sourced from PubChem (CID 98775878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).