(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

C28H29F2N3O3 — CID 121335514

IUPAC(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCc1nnc(C[C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C)cn4)[C@@H]2[C@@H](C)OC3=O)o1
InChIInChI=1S/C28H29F2N3O3/c1-16-7-5-6-8-22(16)20-9-10-21(31-14-20)11-12-23-17(2)28(29,30)15-27(13-24-33-32-19(4)36-24)25(23)18(3)35-26(27)34/h5-12,14,17-18,23,25H,13,15H2,1-4H3/b12-11+/t17-,18+,23-,25-,27+/m0/s1
InChIKeyIENBHGNBSQDJSW-KPNRPNKXSA-N
MW493.55 g/mol
LogP5.84
Rot. Bonds5

About (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 121335514) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID121335514
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCc1nnc(C[C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C)cn4)[C@@H]2[C@@H](C)OC3=O)o1
InChIInChI=1S/C28H29F2N3O3/c1-16-7-5-6-8-22(16)20-9-10-21(31-14-20)11-12-23-17(2)28(29,30)15-27(13-24-33-32-19(4)36-24)25(23)18(3)35-26(27)34/h5-12,14,17-18,23,25H,13,15H2,1-4H3/b12-11+/t17-,18+,23-,25-,27+/m0/s1
InChIKeyIENBHGNBSQDJSW-KPNRPNKXSA-N
XLogP5.84
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335535
1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
CID 121335529
(1R,3aR,6S,7R,7aS)-N'-acetyl-7-[2-[5-(2-cyano-3-methylphenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbohydrazide
CID 154056566
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,3-dihydrotetrazol-1-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130351697
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-4-fluorobenzamide
CID 121335759
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-(hydroxymethyl)-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 91045628
(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 123846235
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
2-[(3R,3aR,4S,5S,7aR)-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-3,5-dimethyl-1,1-dioxo-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetic acid
CID 121284279
2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide
CID 121291849
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 143025700

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 121335514) is (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is Cc1nnc(C[C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C)cn4)[C@@H]2[C@@H](C)OC3=O)o1.
What is the InChIKey of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is IENBHGNBSQDJSW-KPNRPNKXSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-16-7-5-6-8-22(16)20-9-10-21(31-14-20)11-12-23-17(2)28(29,30)15-27(13-24-33-32-19(4)36-24)25(23)18(3)35-26(27)34/h5-12,14,17-18,23,25H,13,15H2,1-4H3/b12-11+/t17-,18+,23-,25-,27+/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 493.55 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 121335514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).