(3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one

C27H30FNO2 — CID 145483019

IUPAC(3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
SMILESCC1OC(=O)[C@@H]2C[C@]3(C)CCCCC3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C27H30FNO2/c1-17-25-22(24-8-3-4-13-27(24,2)15-23(25)26(30)31-17)12-11-21-10-9-19(16-29-21)18-6-5-7-20(28)14-18/h5-7,9-12,14,16-17,22-25H,3-4,8,13,15H2,1-2H3/b12-11+/t17?,22-,23+,24?,25-,27-/m0/s1
InChIKeyRYFAPMJHYNUGQF-BDGWBDINSA-N
MW419.54 g/mol
LogP6.30
Rot. Bonds3

About (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one

(3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one (PubChem CID 145483019) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
PubChem CID145483019
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name(3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
SMILESCC1OC(=O)[C@@H]2C[C@]3(C)CCCCC3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C27H30FNO2/c1-17-25-22(24-8-3-4-13-27(24,2)15-23(25)26(30)31-17)12-11-21-10-9-19(16-29-21)18-6-5-7-20(28)14-18/h5-7,9-12,14,16-17,22-25H,3-4,8,13,15H2,1-2H3/b12-11+/t17?,22-,23+,24?,25-,27-/m0/s1
InChIKeyRYFAPMJHYNUGQF-BDGWBDINSA-N
XLogP6.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one with MolForge

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Related Compounds

(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
(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
(1R,3aR,4aR,6R,9S,9aS)-6-amino-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 70924335
(1R,4aR,9aS)-6-amino-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91427180
(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
(1'R,3'aR,4S,4'aR,8'aR,9'S,9'aS)-9'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1'-methylspiro[1,3-oxazolidine-4,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-2,3'-dione
CID 90644640
(3S,4S,4aR,8aR,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;acetylene;ethyl formate
CID 143674052
(3R)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10177618
(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one
CID 163737618

Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one?
The IUPAC name of (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one (CID 145483019) is (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one.
What is the SMILES notation for (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one?
The canonical SMILES for (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one is CC1OC(=O)[C@@H]2C[C@]3(C)CCCCC3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.
What is the InChIKey of (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one?
The InChIKey is RYFAPMJHYNUGQF-BDGWBDINSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-17-25-22(24-8-3-4-13-27(24,2)15-23(25)26(30)31-17)12-11-21-10-9-19(16-29-21)18-6-5-7-20(28)14-18/h5-7,9-12,14,16-17,22-25H,3-4,8,13,15H2,1-2H3/b12-11+/t17?,22-,23+,24?,25-,27-/m0/s1.
What are the key properties of (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one?
(3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one has a molecular weight of 419.54 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4a-dimethyl-1,3a,4,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one is sourced from PubChem (CID 145483019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).