(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

C28H29FN2O4 — CID 90644640

IUPAC(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
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(F)c5)cn3)[C@H]12)COC(=O)N4
InChIInChI=1S/C28H29FN2O4/c1-16-25-23(8-7-21-6-5-18(14-30-21)17-3-2-4-20(29)11-17)22-9-10-28(15-34-27(33)31-28)13-19(22)12-24(25)26(32)35-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,31,33)/b8-7+/t16-,19-,22-,23+,24-,25+,28+/m1/s1
InChIKeyXPKRXVRSUORGCI-RSIZQHASSA-N
MW476.55 g/mol
LogP4.99
Rot. Bonds3

About (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

(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 (PubChem CID 90644640) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90644640
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name(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
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(F)c5)cn3)[C@H]12)COC(=O)N4
InChIInChI=1S/C28H29FN2O4/c1-16-25-23(8-7-21-6-5-18(14-30-21)17-3-2-4-20(29)11-17)22-9-10-28(15-34-27(33)31-28)13-19(22)12-24(25)26(32)35-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,31,33)/b8-7+/t16-,19-,22-,23+,24-,25+,28+/m1/s1
InChIKeyXPKRXVRSUORGCI-RSIZQHASSA-N
XLogP4.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@]4(CC[C@H]3[C@H](/C=C/c3ccc(-c5cccc(F)c5)cn3)[C@H]12)COC(=O)N4.
What is the InChIKey of (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?
The InChIKey is XPKRXVRSUORGCI-RSIZQHASSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-16-25-23(8-7-21-6-5-18(14-30-21)17-3-2-4-20(29)11-17)22-9-10-28(15-34-27(33)31-28)13-19(22)12-24(25)26(32)35-16/h2-8,11,14,16,19,22-25H,9-10,12-13,15H2,1H3,(H,31,33)/b8-7+/t16-,19-,22-,23+,24-,25+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.55 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90644640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).