6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole

C20H23BrN2O3 — CID 76576776

IUPAC6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole
SMILESCOc1ccc(CN2CC3CONC3(c3cccc(Br)c3)C2)c(OC)c1
InChIInChI=1S/C20H23BrN2O3/c1-24-18-7-6-14(19(9-18)25-2)10-23-11-16-12-26-22-20(16,13-23)15-4-3-5-17(21)8-15/h3-9,16,22H,10-13H2,1-2H3
InChIKeyCAKJLMKYDJTAEK-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.33
Rot. Bonds5

About 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole

6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole (PubChem CID 76576776) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole
PubChem CID76576776
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole
SMILESCOc1ccc(CN2CC3CONC3(c3cccc(Br)c3)C2)c(OC)c1
InChIInChI=1S/C20H23BrN2O3/c1-24-18-7-6-14(19(9-18)25-2)10-23-11-16-12-26-22-20(16,13-23)15-4-3-5-17(21)8-15/h3-9,16,22H,10-13H2,1-2H3
InChIKeyCAKJLMKYDJTAEK-UHFFFAOYSA-N
XLogP3.33
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
5-[(4-methoxyphenyl)methyl]-6a-methyl-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole
CID 155315514
3-cyclopropyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperazine
CID 64955002
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
[1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781034
(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-oxazepine
CID 142727970
1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64951779
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpiperidin-4-amine
CID 81457163
N-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-amine
CID 7346256
(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510186
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063

Frequently Asked Questions

What is the IUPAC name of 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole?
The IUPAC name of 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole (CID 76576776) is 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole.
What is the SMILES notation for 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole?
The canonical SMILES for 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole is COc1ccc(CN2CC3CONC3(c3cccc(Br)c3)C2)c(OC)c1.
What is the InChIKey of 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole?
The InChIKey is CAKJLMKYDJTAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-24-18-7-6-14(19(9-18)25-2)10-23-11-16-12-26-22-20(16,13-23)15-4-3-5-17(21)8-15/h3-9,16,22H,10-13H2,1-2H3.
What are the key properties of 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole?
6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole has a molecular weight of 419.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-(3-bromophenyl)-5-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole is sourced from PubChem (CID 76576776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).