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

C26H27ClFNO2 — CID 59975474

IUPAC(1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@H]3[C@H](CCC[C@H]3F)[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)[C@H]12
InChIInChI=1S/C26H27ClFNO2/c1-15-25-20(19-6-4-8-24(28)21(19)13-22(25)26(30)31-15)12-11-17-10-9-16(14-29-17)18-5-2-3-7-23(18)27/h2-3,5,7,9-12,14-15,19-22,24-25H,4,6,8,13H2,1H3/b12-11+/t15-,19-,20+,21+,22-,24-,25+/m1/s1
InChIKeyVTZHBNHJNUNIPK-YHMWYNHBSA-N
MW439.96 g/mol
LogP6.37
Rot. Bonds3

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

(1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 59975474) has the molecular formula C26H27ClFNO2 and a molecular weight of 439.96 g/mol. Its IUPAC name is (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID59975474
Molecular FormulaC26H27ClFNO2
Molecular Weight439.96 g/mol
Exact Mass439.17
IUPAC Name(1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@H]3[C@H](CCC[C@H]3F)[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)[C@H]12
InChIInChI=1S/C26H27ClFNO2/c1-15-25-20(19-6-4-8-24(28)21(19)13-22(25)26(30)31-15)12-11-17-10-9-16(14-29-17)18-5-2-3-7-23(18)27/h2-3,5,7,9-12,14-15,19-22,24-25H,4,6,8,13H2,1H3/b12-11+/t15-,19-,20+,21+,22-,24-,25+/m1/s1
InChIKeyVTZHBNHJNUNIPK-YHMWYNHBSA-N
XLogP6.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 20782550
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90788704
ethyl 2-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl]benzoate
CID 11691128
(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
(4S)-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 143261960
(3R,3aS,8aS,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 142820781
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025686
(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione
CID 59975456
[6-[2-[(3S)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-3-pyridinyl] trifluoromethanesulfonate
CID 54110943
(3R,3aS,4S,4aR,6S,8aS,9aR)-6-amino-4-[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 91128479
(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-(methylamino)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91184017
ethyl N-[(1R,3aR,4aS,9S,9aS)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,5-trimethyl-3-oxo-1,3a,4,4a,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-6-yl]carbamate
CID 143049521

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (CID 59975474) is (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is C[C@H]1OC(=O)[C@@H]2C[C@H]3[C@H](CCC[C@H]3F)[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)[C@H]12.
What is the InChIKey of (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is VTZHBNHJNUNIPK-YHMWYNHBSA-N. The full InChI is InChI=1S/C26H27ClFNO2/c1-15-25-20(19-6-4-8-24(28)21(19)13-22(25)26(30)31-15)12-11-17-10-9-16(14-29-17)18-5-2-3-7-23(18)27/h2-3,5,7,9-12,14-15,19-22,24-25H,4,6,8,13H2,1H3/b12-11+/t15-,19-,20+,21+,22-,24-,25+/m1/s1.
What are the key properties of (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
(1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 439.96 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 59975474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).