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

C26H27FN4O3 — CID 146030704

IUPACethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate
SMILESCCOC(=O)N[C@H]1CC[C@@H]2[C@H](Cc3nnoc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C26H27FN4O3/c1-2-33-26(32)29-21-9-10-22-18(13-21)14-24-25(34-31-30-24)23(22)11-8-20-7-6-17(15-28-20)16-4-3-5-19(27)12-16/h3-8,11-12,15,18,21-23H,2,9-10,13-14H2,1H3,(H,29,32)/b11-8+/t18-,21-,22+,23-/m0/s1
InChIKeyPWMIUYCGFWFKOP-UEHJOKMHSA-N
MW462.53 g/mol
LogP5.15
Rot. Bonds5

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

ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate (PubChem CID 146030704) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate
PubChem CID146030704
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Nameethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate
SMILESCCOC(=O)N[C@H]1CC[C@@H]2[C@H](Cc3nnoc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C26H27FN4O3/c1-2-33-26(32)29-21-9-10-22-18(13-21)14-24-25(34-31-30-24)23(22)11-8-20-7-6-17(15-28-20)16-4-3-5-19(27)12-16/h3-8,11-12,15,18,21-23H,2,9-10,13-14H2,1H3,(H,29,32)/b11-8+/t18-,21-,22+,23-/m0/s1
InChIKeyPWMIUYCGFWFKOP-UEHJOKMHSA-N
XLogP5.15
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzoxadiazol-6-yl]carbamate
CID 59706664
ethyl N-[(5S,5aR,8S,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]cinnolin-8-yl]carbamate
CID 146030773
ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate
CID 59706707
ethyl N-[(5S,5aR,8R,9aS)-5-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate
CID 91489826
ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate
CID 59706828
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
ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-1H-benzo[f]indazol-6-yl]carbamate
CID 59706678
ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-oxo-5,5a,6,7,8,9,9a,10-octahydro-2H-benzo[g]isoquinolin-7-yl]carbamate
CID 59706689
ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-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 25213037
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
ethyl N-[(1S,3aR,4aR,6R,8aS,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]carbamate
CID 24831861
ethyl N-[(1S,3aS,4aR,6S,8aS,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]carbamate
CID 24830753

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate?
The IUPAC name of ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate (CID 146030704) is ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate.
What is the SMILES notation for ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate?
The canonical SMILES for ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate is CCOC(=O)N[C@H]1CC[C@@H]2[C@H](Cc3nnoc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate?
The InChIKey is PWMIUYCGFWFKOP-UEHJOKMHSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-2-33-26(32)29-21-9-10-22-18(13-21)14-24-25(34-31-30-24)23(22)11-8-20-7-6-17(15-28-20)16-4-3-5-19(27)12-16/h3-8,11-12,15,18,21-23H,2,9-10,13-14H2,1H3,(H,29,32)/b11-8+/t18-,21-,22+,23-/m0/s1.
What are the key properties of ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate?
ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate has a molecular weight of 462.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate is sourced from PubChem (CID 146030704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).