(3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione

C22H19BrFNO4 — CID 73345809

IUPAC(3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C4(CC(c5ccc(Br)c(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H19BrFNO4/c1-11-17(26)6-8-21(2)7-5-13-19(18(11)21)28-20(27)22(13)10-16(25-29-22)12-3-4-14(23)15(24)9-12/h3-4,6,8-9,13,19H,5,7,10H2,1-2H3/t13-,19+,21+,22?/m1/s1
InChIKeyWGFANULYSPLZKE-PESRSQOMSA-N
MW460.30 g/mol
LogP4.25
Rot. Bonds1

About (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione

(3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (PubChem CID 73345809) has the molecular formula C22H19BrFNO4 and a molecular weight of 460.30 g/mol. Its IUPAC name is (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione.

Molecular Properties

Compound Name(3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
PubChem CID73345809
Molecular FormulaC22H19BrFNO4
Molecular Weight460.30 g/mol
Exact Mass459.05
IUPAC Name(3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C4(CC(c5ccc(Br)c(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H19BrFNO4/c1-11-17(26)6-8-21(2)7-5-13-19(18(11)21)28-20(27)22(13)10-16(25-29-22)12-3-4-14(23)15(24)9-12/h3-4,6,8-9,13,19H,5,7,10H2,1-2H3/t13-,19+,21+,22?/m1/s1
InChIKeyWGFANULYSPLZKE-PESRSQOMSA-N
XLogP4.25
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The IUPAC name of (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (CID 73345809) is (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione.
What is the SMILES notation for (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The canonical SMILES for (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is CC1=C2[C@H]3OC(=O)C4(CC(c5ccc(Br)c(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The InChIKey is WGFANULYSPLZKE-PESRSQOMSA-N. The full InChI is InChI=1S/C22H19BrFNO4/c1-11-17(26)6-8-21(2)7-5-13-19(18(11)21)28-20(27)22(13)10-16(25-29-22)12-3-4-14(23)15(24)9-12/h3-4,6,8-9,13,19H,5,7,10H2,1-2H3/t13-,19+,21+,22?/m1/s1.
What are the key properties of (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
(3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione has a molecular weight of 460.30 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9bS)-3'-(4-bromo-3-fluorophenyl)-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is sourced from PubChem (CID 73345809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).