N-[(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]-5-methyl-1,2-oxazole-3-carboxamide

C29H29F2N3O4 — CID 121335539

IUPACN-[(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]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C)cn4)[C@@H]2[C@@H](C)OC3=O)no1
InChIInChI=1S/C29H29F2N3O4/c1-16-7-5-6-8-22(16)20-9-10-21(32-14-20)11-12-23-18(3)29(30,31)15-28(25(23)19(4)37-27(28)36)33-26(35)24-13-17(2)38-34-24/h5-14,18-19,23,25H,15H2,1-4H3,(H,33,35)/b12-11+/t18-,19+,23-,25-,28-/m0/s1
InChIKeyIUAHACAZLXDCCK-YLGYODMGSA-N
MW521.56 g/mol
LogP5.39
Rot. Bonds5

About N-[(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]-5-methyl-1,2-oxazole-3-carboxamide

N-[(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]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 121335539) has the molecular formula C29H29F2N3O4 and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[(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]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(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]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID121335539
Molecular FormulaC29H29F2N3O4
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC NameN-[(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]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C)cn4)[C@@H]2[C@@H](C)OC3=O)no1
InChIInChI=1S/C29H29F2N3O4/c1-16-7-5-6-8-22(16)20-9-10-21(32-14-20)11-12-23-18(3)29(30,31)15-28(25(23)19(4)37-27(28)36)33-26(35)24-13-17(2)38-34-24/h5-14,18-19,23,25H,15H2,1-4H3,(H,33,35)/b12-11+/t18-,19+,23-,25-,28-/m0/s1
InChIKeyIUAHACAZLXDCCK-YLGYODMGSA-N
XLogP5.39
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(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]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(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]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(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]-5-methyl-1,2-oxazole-3-carboxamide (CID 121335539) is N-[(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]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(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]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(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]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C)cn4)[C@@H]2[C@@H](C)OC3=O)no1.
What is the InChIKey of N-[(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]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is IUAHACAZLXDCCK-YLGYODMGSA-N. The full InChI is InChI=1S/C29H29F2N3O4/c1-16-7-5-6-8-22(16)20-9-10-21(32-14-20)11-12-23-18(3)29(30,31)15-28(25(23)19(4)37-27(28)36)33-26(35)24-13-17(2)38-34-24/h5-14,18-19,23,25H,15H2,1-4H3,(H,33,35)/b12-11+/t18-,19+,23-,25-,28-/m0/s1.
What are the key properties of N-[(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]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(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]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121335539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).