(1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one

C25H26FNO3 — CID 23631104

IUPAC(1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C25H26FNO3/c1-15-24-22(21-9-10-29-14-18(21)12-23(24)25(28)30-15)8-7-20-6-5-17(13-27-20)16-3-2-4-19(26)11-16/h2-8,11,13,15,18,21-24H,9-10,12,14H2,1H3/b8-7+/t15-,18-,21-,22+,23-,24+/m1/s1
InChIKeyMFBUEIIMPQUOMJ-RRVPNGAVSA-N
MW407.49 g/mol
LogP4.75
Rot. Bonds3

About (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one

(1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one (PubChem CID 23631104) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one.

Molecular Properties

Compound Name(1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one
PubChem CID23631104
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name(1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C25H26FNO3/c1-15-24-22(21-9-10-29-14-18(21)12-23(24)25(28)30-15)8-7-20-6-5-17(13-27-20)16-3-2-4-19(26)11-16/h2-8,11,13,15,18,21-24H,9-10,12,14H2,1H3/b8-7+/t15-,18-,21-,22+,23-,24+/m1/s1
InChIKeyMFBUEIIMPQUOMJ-RRVPNGAVSA-N
XLogP4.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one?
The IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one (CID 23631104) is (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one.
What is the SMILES notation for (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one?
The canonical SMILES for (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one is C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.
What is the InChIKey of (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one?
The InChIKey is MFBUEIIMPQUOMJ-RRVPNGAVSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-15-24-22(21-9-10-29-14-18(21)12-23(24)25(28)30-15)8-7-20-6-5-17(13-27-20)16-3-2-4-19(26)11-16/h2-8,11,13,15,18,21-24H,9-10,12,14H2,1H3/b8-7+/t15-,18-,21-,22+,23-,24+/m1/s1.
What are the key properties of (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one?
(1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one has a molecular weight of 407.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one is sourced from PubChem (CID 23631104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).