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

C29H33FN2O4 — CID 71053867

IUPACethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@H]2C[C@H]3C(=O)O[C@H](C)[C@H]3[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C2C1
InChIInChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-7-19-14-26-27(17(2)36-28(26)33)24(25(19)15-23)12-11-22-9-8-20(16-31-22)18-5-4-6-21(30)13-18/h4-6,8-9,11-13,16-17,19,23-27H,3,7,10,14-15H2,1-2H3,(H,32,34)/b12-11+/t17-,19+,23-,24+,25?,26-,27+/m1/s1
InChIKeyQQLAMDSITFUSEU-CXSKFBKGSA-N
MW492.59 g/mol
LogP5.63
Rot. Bonds5

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

ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate (PubChem CID 71053867) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate
PubChem CID71053867
Molecular FormulaC29H33FN2O4
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Nameethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@H]2C[C@H]3C(=O)O[C@H](C)[C@H]3[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C2C1
InChIInChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-7-19-14-26-27(17(2)36-28(26)33)24(25(19)15-23)12-11-22-9-8-20(16-31-22)18-5-4-6-21(30)13-18/h4-6,8-9,11-13,16-17,19,23-27H,3,7,10,14-15H2,1-2H3,(H,32,34)/b12-11+/t17-,19+,23-,24+,25?,26-,27+/m1/s1
InChIKeyQQLAMDSITFUSEU-CXSKFBKGSA-N
XLogP5.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate?
The IUPAC name of ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate (CID 71053867) is ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate?
The canonical SMILES for ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@H]2C[C@H]3C(=O)O[C@H](C)[C@H]3[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)C2C1.
What is the InChIKey of ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate?
The InChIKey is QQLAMDSITFUSEU-CXSKFBKGSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-7-19-14-26-27(17(2)36-28(26)33)24(25(19)15-23)12-11-22-9-8-20(16-31-22)18-5-4-6-21(30)13-18/h4-6,8-9,11-13,16-17,19,23-27H,3,7,10,14-15H2,1-2H3,(H,32,34)/b12-11+/t17-,19+,23-,24+,25?,26-,27+/m1/s1.
What are the key properties of ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate?
ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate has a molecular weight of 492.59 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R,3aS,4S,6R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-6-yl]carbamate is sourced from PubChem (CID 71053867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).