(3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole

C26H26BrFN2O2 — CID 122462083

IUPAC(3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
SMILESCOc1ccc(CN2OC[C@@H]3CN(Cc4ccccc4)C[C@@]32c2cc(Br)ccc2F)cc1
InChIInChI=1S/C26H26BrFN2O2/c1-31-23-10-7-20(8-11-23)15-30-26(24-13-22(27)9-12-25(24)28)18-29(16-21(26)17-32-30)14-19-5-3-2-4-6-19/h2-13,21H,14-18H2,1H3/t21-,26-/m0/s1
InChIKeyYUTDJMQITOGRBF-LVXARBLLSA-N
MW497.41 g/mol
LogP5.37
Rot. Bonds6

About (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole

(3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole (PubChem CID 122462083) has the molecular formula C26H26BrFN2O2 and a molecular weight of 497.41 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
PubChem CID122462083
Molecular FormulaC26H26BrFN2O2
Molecular Weight497.41 g/mol
Exact Mass496.12
IUPAC Name(3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
SMILESCOc1ccc(CN2OC[C@@H]3CN(Cc4ccccc4)C[C@@]32c2cc(Br)ccc2F)cc1
InChIInChI=1S/C26H26BrFN2O2/c1-31-23-10-7-20(8-11-23)15-30-26(24-13-22(27)9-12-25(24)28)18-29(16-21(26)17-32-30)14-19-5-3-2-4-6-19/h2-13,21H,14-18H2,1H3/t21-,26-/m0/s1
InChIKeyYUTDJMQITOGRBF-LVXARBLLSA-N
XLogP5.37
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole with MolForge

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Related Compounds

6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
CID 118961654
5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one
CID 76688700
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one
CID 58563118
5-[(4-methoxyphenyl)methyl]-6a-methyl-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole
CID 155315514
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 129276124
3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane
CID 69428465
5-chloro-1-[(4-methoxyphenyl)methyl]-3,3-diphenylpiperidine
CID 102434786
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole?
The IUPAC name of (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole (CID 122462083) is (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole.
What is the SMILES notation for (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole?
The canonical SMILES for (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole is COc1ccc(CN2OC[C@@H]3CN(Cc4ccccc4)C[C@@]32c2cc(Br)ccc2F)cc1.
What is the InChIKey of (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole?
The InChIKey is YUTDJMQITOGRBF-LVXARBLLSA-N. The full InChI is InChI=1S/C26H26BrFN2O2/c1-31-23-10-7-20(8-11-23)15-30-26(24-13-22(27)9-12-25(24)28)18-29(16-21(26)17-32-30)14-19-5-3-2-4-6-19/h2-13,21H,14-18H2,1H3/t21-,26-/m0/s1.
What are the key properties of (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole?
(3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole has a molecular weight of 497.41 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole is sourced from PubChem (CID 122462083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).