ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate

C28H29FN2O3 — CID 59706784

About ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate

ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate (PubChem CID 59706784) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate
• PubChem CID: 59706784
• Molecular Formula: C28H29FN2O3
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate
• SMILES: CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3occc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
• InChI: InChI=1S/C28H29FN2O3/c1-2-33-28(32)31-23-9-10-24-20(15-23)16-27-26(12-13-34-27)25(24)11-8-22-7-6-19(17-30-22)18-4-3-5-21(29)14-18/h3-8,11-14,17,20,23-25H,2,9-10,15-16H2,1H3,(H,31,32)/b11-8+/t20-,23+,24+,25-/m0/s1
• InChIKey: IDTBUPBZBBFIOK-QIQFPOPXSA-N
• XLogP: 6.36
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate?

The IUPAC name of ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate (CID 59706784) is ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate.

What is the SMILES notation for ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate?

The canonical SMILES for ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3occc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.

What is the InChIKey of ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate?

The InChIKey is IDTBUPBZBBFIOK-QIQFPOPXSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-2-33-28(32)31-23-9-10-24-20(15-23)16-27-26(12-13-34-27)25(24)11-8-22-7-6-19(17-30-22)18-4-3-5-21(29)14-18/h3-8,11-14,17,20,23-25H,2,9-10,15-16H2,1H3,(H,31,32)/b11-8+/t20-,23+,24+,25-/m0/s1.

What are the key properties of ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate?

ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate has a molecular weight of 460.55 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate is sourced from PubChem (CID 59706784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).