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

C28H31FN2O4 — CID 91540734

IUPACethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1CC(=O)O[C@@H]1[C@H]2C=Cc1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C28H31FN2O4/c1-2-34-28(33)31-23-9-10-24-19(14-23)12-20-15-26(32)35-27(20)25(24)11-8-22-7-6-18(16-30-22)17-4-3-5-21(29)13-17/h3-8,11,13,16,19-20,23-25,27H,2,9-10,12,14-15H2,1H3,(H,31,33)/t19-,20-,23-,24-,25+,27+/m1/s1
InChIKeyVDGSBZPDKMYKBG-XODXYPKHSA-N
MW478.56 g/mol
LogP5.38
Rot. Bonds5

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

ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate (PubChem CID 91540734) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate
PubChem CID91540734
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Nameethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1CC(=O)O[C@@H]1[C@H]2C=Cc1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C28H31FN2O4/c1-2-34-28(33)31-23-9-10-24-19(14-23)12-20-15-26(32)35-27(20)25(24)11-8-22-7-6-18(16-30-22)17-4-3-5-21(29)13-17/h3-8,11,13,16,19-20,23-25,27H,2,9-10,12,14-15H2,1H3,(H,31,33)/t19-,20-,23-,24-,25+,27+/m1/s1
InChIKeyVDGSBZPDKMYKBG-XODXYPKHSA-N
XLogP5.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate?
The IUPAC name of ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate (CID 91540734) is ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate.
What is the SMILES notation for ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate?
The canonical SMILES for ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1CC(=O)O[C@@H]1[C@H]2C=Cc1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate?
The InChIKey is VDGSBZPDKMYKBG-XODXYPKHSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-2-34-28(33)31-23-9-10-24-19(14-23)12-20-15-26(32)35-27(20)25(24)11-8-22-7-6-18(16-30-22)17-4-3-5-21(29)13-17/h3-8,11,13,16,19-20,23-25,27H,2,9-10,12,14-15H2,1H3,(H,31,33)/t19-,20-,23-,24-,25+,27+/m1/s1.
What are the key properties of ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate?
ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate has a molecular weight of 478.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate is sourced from PubChem (CID 91540734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).