(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C26H28FNO2 — CID 148567975

IUPAC(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC1OC(=O)[C@@H]2CC3CCCCC3C(/C=C/c3ccc(-c4cccc(F)c4)cn3)C12
InChIInChI=1S/C26H28FNO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(29)30-16)12-11-21-10-9-19(15-28-21)17-6-4-7-20(27)13-17/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16?,18?,22?,23?,24-,25?/m1/s1
InChIKeyMWHSRQUFYMKSEV-SAFBJJIASA-N
MW405.51 g/mol
LogP5.90
Rot. Bonds3

About (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 148567975) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID148567975
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Name(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC1OC(=O)[C@@H]2CC3CCCCC3C(/C=C/c3ccc(-c4cccc(F)c4)cn3)C12
InChIInChI=1S/C26H28FNO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(29)30-16)12-11-21-10-9-19(15-28-21)17-6-4-7-20(27)13-17/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16?,18?,22?,23?,24-,25?/m1/s1
InChIKeyMWHSRQUFYMKSEV-SAFBJJIASA-N
XLogP5.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 148567975) is (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is CC1OC(=O)[C@@H]2CC3CCCCC3C(/C=C/c3ccc(-c4cccc(F)c4)cn3)C12.
What is the InChIKey of (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is MWHSRQUFYMKSEV-SAFBJJIASA-N. The full InChI is InChI=1S/C26H28FNO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(29)30-16)12-11-21-10-9-19(15-28-21)17-6-4-7-20(27)13-17/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16?,18?,22?,23?,24-,25?/m1/s1.
What are the key properties of (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 405.51 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 148567975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).