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

C30H35FN2O4 — CID 24878930

IUPACethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C30H35FN2O4/c1-4-36-30(35)33(3)24-11-13-25-21(15-24)16-27-28(18(2)37-29(27)34)26(25)12-10-23-9-8-20(17-32-23)19-6-5-7-22(31)14-19/h5-10,12,14,17-18,21,24-28H,4,11,13,15-16H2,1-3H3/b12-10+/t18-,21+,24-,25-,26+,27-,28+/m1/s1
InChIKeyAWKCXFASCWWOOA-CSQMIITRSA-N
MW506.62 g/mol
LogP5.97
Rot. Bonds5

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

ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate (PubChem CID 24878930) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate
PubChem CID24878930
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Nameethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C30H35FN2O4/c1-4-36-30(35)33(3)24-11-13-25-21(15-24)16-27-28(18(2)37-29(27)34)26(25)12-10-23-9-8-20(17-32-23)19-6-5-7-22(31)14-19/h5-10,12,14,17-18,21,24-28H,4,11,13,15-16H2,1-3H3/b12-10+/t18-,21+,24-,25-,26+,27-,28+/m1/s1
InChIKeyAWKCXFASCWWOOA-CSQMIITRSA-N
XLogP5.97
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate (CID 24878930) is ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate is CCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate?
The InChIKey is AWKCXFASCWWOOA-CSQMIITRSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-4-36-30(35)33(3)24-11-13-25-21(15-24)16-27-28(18(2)37-29(27)34)26(25)12-10-23-9-8-20(17-32-23)19-6-5-7-22(31)14-19/h5-10,12,14,17-18,21,24-28H,4,11,13,15-16H2,1-3H3/b12-10+/t18-,21+,24-,25-,26+,27-,28+/m1/s1.
What are the key properties of ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate?
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate has a molecular weight of 506.62 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate is sourced from PubChem (CID 24878930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).