(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

C22H27N3O — CID 120854870

IUPAC(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
SMILESc1ccc(CN2CCO[C@H]3CN(Cc4cccc5c4NCC5)C[C@H]32)cc1
InChIInChI=1S/C22H27N3O/c1-2-5-17(6-3-1)13-25-11-12-26-21-16-24(15-20(21)25)14-19-8-4-7-18-9-10-23-22(18)19/h1-8,20-21,23H,9-16H2/t20-,21+/m1/s1
InChIKeyACLXQNWJNPTXPD-RTWAWAEBSA-N
MW349.48 g/mol
LogP2.74
Rot. Bonds4

About (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

(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 (PubChem CID 120854870) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID120854870
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(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
SMILESc1ccc(CN2CCO[C@H]3CN(Cc4cccc5c4NCC5)C[C@H]32)cc1
InChIInChI=1S/C22H27N3O/c1-2-5-17(6-3-1)13-25-11-12-26-21-16-24(15-20(21)25)14-19-8-4-7-18-9-10-23-22(18)19/h1-8,20-21,23H,9-16H2/t20-,21+/m1/s1
InChIKeyACLXQNWJNPTXPD-RTWAWAEBSA-N
XLogP2.74
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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
4-(2,3-dihydro-1H-indol-7-ylmethyl)-2,6-dimethylthiomorpholine
CID 113278018
1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidine-3,4-diol;hydrochloride
CID 120849941
(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
7-[(3,5-dimethylpiperidin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 113277959
(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
3-benzyl-1-(2,3-dihydro-1H-indol-7-ylmethyl)imidazolidin-4-one;hydrochloride
CID 120854907
[4-benzyl-1-(2,3-dihydro-1H-indol-7-ylmethyl)piperidin-4-yl]methanol
CID 120858037
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
7-[(4-cyclopropylpiperazin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 114327111
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-ethylmorpholine
CID 113277983

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(CN2CCO[C@H]3CN(Cc4cccc5c4NCC5)C[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is ACLXQNWJNPTXPD-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27N3O/c1-2-5-17(6-3-1)13-25-11-12-26-21-16-24(15-20(21)25)14-19-8-4-7-18-9-10-23-22(18)19/h1-8,20-21,23H,9-16H2/t20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 349.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 120854870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).