N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide

C31H32FN3O3 — CID 70990073

IUPACN-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(NC(=O)c2ccncc2)C[C@@H]1C
InChIInChI=1S/C31H32FN3O3/c1-4-26-19(2)17-31(35-29(36)21-12-14-33-15-13-21)28(20(3)38-30(31)37)27(26)11-10-25-9-8-23(18-34-25)22-6-5-7-24(32)16-22/h5-16,18-20,26-28H,4,17H2,1-3H3,(H,35,36)/b11-10+/t19-,20+,26+,27-,28-,31-/m0/s1
InChIKeyUUQSFQVOZZMJAX-POXJFTRQSA-N
MW513.61 g/mol
LogP5.71
Rot. Bonds6

About N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide

N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide (PubChem CID 70990073) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide
PubChem CID70990073
Molecular FormulaC31H32FN3O3
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC NameN-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(NC(=O)c2ccncc2)C[C@@H]1C
InChIInChI=1S/C31H32FN3O3/c1-4-26-19(2)17-31(35-29(36)21-12-14-33-15-13-21)28(20(3)38-30(31)37)27(26)11-10-25-9-8-23(18-34-25)22-6-5-7-24(32)16-22/h5-16,18-20,26-28H,4,17H2,1-3H3,(H,35,36)/b11-10+/t19-,20+,26+,27-,28-,31-/m0/s1
InChIKeyUUQSFQVOZZMJAX-POXJFTRQSA-N
XLogP5.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide (CID 70990073) is N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide is CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(NC(=O)c2ccncc2)C[C@@H]1C.
What is the InChIKey of N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide?
The InChIKey is UUQSFQVOZZMJAX-POXJFTRQSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-4-26-19(2)17-31(35-29(36)21-12-14-33-15-13-21)28(20(3)38-30(31)37)27(26)11-10-25-9-8-23(18-34-25)22-6-5-7-24(32)16-22/h5-16,18-20,26-28H,4,17H2,1-3H3,(H,35,36)/b11-10+/t19-,20+,26+,27-,28-,31-/m0/s1.
What are the key properties of N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide?
N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide is sourced from PubChem (CID 70990073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).