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

C31H37FN2O4 — CID 143049521

About 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

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 (PubChem CID 143049521) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143049521
• Molecular Formula: C31H37FN2O4
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.27
• IUPAC Name: 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
• SMILES: CCOC(=O)NC1CCC2[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]2C1(C)C
• InChI: InChI=1S/C31H37FN2O4/c1-5-37-30(36)34-27-15-14-22-23(28-18(2)38-29(35)24(28)16-25(22)31(27,3)4)13-12-20-11-10-19(17-33-20)21-8-6-7-9-26(21)32/h6-13,17-18,22-25,27-28H,5,14-16H2,1-4H3,(H,34,36)/b13-12+/t18-,22?,23+,24-,25+,27?,28+/m1/s1
• InChIKey: NOPPVGASMWATTO-XJAFLKCSSA-N
• XLogP: 6.27
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)NC1CCC2[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]2C1(C)C.

What is the InChIKey of 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?

The InChIKey is NOPPVGASMWATTO-XJAFLKCSSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-5-37-30(36)34-27-15-14-22-23(28-18(2)38-29(35)24(28)16-25(22)31(27,3)4)13-12-20-11-10-19(17-33-20)21-8-6-7-9-26(21)32/h6-13,17-18,22-25,27-28H,5,14-16H2,1-4H3,(H,34,36)/b13-12+/t18-,22?,23+,24-,25+,27?,28+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 520.65 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143049521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).