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]-5-methyl-1,2-oxazole-4-carboxamide

C29H26F2N4O4 — CID 71736053

IUPACN-[(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]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C29H26F2N4O4/c1-16-22(11-10-21-9-8-20(13-33-21)23-7-5-4-6-19(23)12-32)25-18(3)38-27(37)28(25,15-29(16,30)31)35-26(36)24-14-34-39-17(24)2/h4-11,13-14,16,18,22,25H,15H2,1-3H3,(H,35,36)/b11-10+/t16-,18+,22-,25-,28-/m0/s1
InChIKeyOBPAEKMIFBOFHN-UNCQQVNKSA-N
MW532.55 g/mol
LogP4.95
Rot. Bonds5

About 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]-5-methyl-1,2-oxazole-4-carboxamide

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]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71736053) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is 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]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(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]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID71736053
Molecular FormulaC29H26F2N4O4
Molecular Weight532.55 g/mol
Exact Mass532.19
IUPAC NameN-[(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]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C29H26F2N4O4/c1-16-22(11-10-21-9-8-20(13-33-21)23-7-5-4-6-19(23)12-32)25-18(3)38-27(37)28(25,15-29(16,30)31)35-26(36)24-14-34-39-17(24)2/h4-11,13-14,16,18,22,25H,15H2,1-3H3,(H,35,36)/b11-10+/t16-,18+,22-,25-,28-/m0/s1
InChIKeyOBPAEKMIFBOFHN-UNCQQVNKSA-N
XLogP4.95
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]-5-methyl-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 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]-5-methyl-1,2-oxazole-4-carboxamide (CID 71736053) is 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]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 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]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 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]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)N[C@@]12CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]1[C@@H](C)OC2=O.
What is the InChIKey of 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]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is OBPAEKMIFBOFHN-UNCQQVNKSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c1-16-22(11-10-21-9-8-20(13-33-21)23-7-5-4-6-19(23)12-32)25-18(3)38-27(37)28(25,15-29(16,30)31)35-26(36)24-14-34-39-17(24)2/h4-11,13-14,16,18,22,25H,15H2,1-3H3,(H,35,36)/b11-10+/t16-,18+,22-,25-,28-/m0/s1.
What are the key properties of 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]-5-methyl-1,2-oxazole-4-carboxamide?
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]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71736053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).