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

C22H24BrFN2O2 — CID 118961654

IUPAC6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
SMILESC=CCN1CC2CON(Cc3ccc(OC)cc3)C2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C22H24BrFN2O2/c1-3-10-25-13-17-14-28-26(12-16-4-7-19(27-2)8-5-16)22(17,15-25)20-11-18(23)6-9-21(20)24/h3-9,11,17H,1,10,12-15H2,2H3
InChIKeyVVZYEFHRNYWVAC-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.36
Rot. Bonds6

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

6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole (PubChem CID 118961654) has the molecular formula C22H24BrFN2O2 and a molecular weight of 447.35 g/mol. Its IUPAC name is 6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
PubChem CID118961654
Molecular FormulaC22H24BrFN2O2
Molecular Weight447.35 g/mol
Exact Mass446.10
IUPAC Name6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
SMILESC=CCN1CC2CON(Cc3ccc(OC)cc3)C2(c2cc(Br)ccc2F)C1
InChIInChI=1S/C22H24BrFN2O2/c1-3-10-25-13-17-14-28-26(12-16-4-7-19(27-2)8-5-16)22(17,15-25)20-11-18(23)6-9-21(20)24/h3-9,11,17H,1,10,12-15H2,2H3
InChIKeyVVZYEFHRNYWVAC-UHFFFAOYSA-N
XLogP4.36
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one
CID 58563118
5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one
CID 76688700
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
(3aR,8aS)-5-[(4-methoxyphenyl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124797189
5-[(4-methoxyphenyl)methyl]-6a-methyl-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole
CID 155315514
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 129276124
(3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid
CID 151756084
(1R,5R)-6-[(4-methoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
CID 44593719
8-(3-aminophenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69428909
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442

Frequently Asked Questions

What is the IUPAC name of 6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole?
The IUPAC name of 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) is 6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole.
What is the SMILES notation for 6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole?
The canonical SMILES for 6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole is C=CCN1CC2CON(Cc3ccc(OC)cc3)C2(c2cc(Br)ccc2F)C1.
What is the InChIKey of 6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole?
The InChIKey is VVZYEFHRNYWVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O2/c1-3-10-25-13-17-14-28-26(12-16-4-7-19(27-2)8-5-16)22(17,15-25)20-11-18(23)6-9-21(20)24/h3-9,11,17H,1,10,12-15H2,2H3.
What are the key properties of 6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole?
6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole has a molecular weight of 447.35 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole is sourced from PubChem (CID 118961654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).