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

C28H29FN4O2 — CID 146030773

IUPACethyl 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
SMILESCCOC(=O)N[C@H]1CC[C@@H]2[C@H](Cc3nnccc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C28H29FN4O2/c1-2-35-28(34)32-23-9-10-24-20(15-23)16-27-26(12-13-31-33-27)25(24)11-8-22-7-6-19(17-30-22)18-4-3-5-21(29)14-18/h3-8,11-14,17,20,23-25H,2,9-10,15-16H2,1H3,(H,32,34)/b11-8+/t20-,23-,24+,25-/m0/s1
InChIKeyOCVNQKMUFGGXDM-BMBXRRFISA-N
MW472.56 g/mol
LogP5.56
Rot. Bonds5

About 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

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 (PubChem CID 146030773) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID146030773
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Nameethyl 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
SMILESCCOC(=O)N[C@H]1CC[C@@H]2[C@H](Cc3nnccc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C28H29FN4O2/c1-2-35-28(34)32-23-9-10-24-20(15-23)16-27-26(12-13-31-33-27)25(24)11-8-22-7-6-19(17-30-22)18-4-3-5-21(29)14-18/h3-8,11-14,17,20,23-25H,2,9-10,15-16H2,1H3,(H,32,34)/b11-8+/t20-,23-,24+,25-/m0/s1
InChIKeyOCVNQKMUFGGXDM-BMBXRRFISA-N
XLogP5.56
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[(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-[(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]benzothiadiazol-6-yl]carbamate;ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-3H-benzo[f]indazol-6-yl]carbamate;ethyl N-[(5S,5aR,8R,9aR)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]isoquinolin-8-yl]carbamate;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 158875107
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-[(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-[(1R,4aS,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]carbamate
CID 143673931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N[C@H]1CC[C@@H]2[C@H](Cc3nnccc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of 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?
The InChIKey is OCVNQKMUFGGXDM-BMBXRRFISA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-2-35-28(34)32-23-9-10-24-20(15-23)16-27-26(12-13-31-33-27)25(24)11-8-22-7-6-19(17-30-22)18-4-3-5-21(29)14-18/h3-8,11-14,17,20,23-25H,2,9-10,15-16H2,1H3,(H,32,34)/b11-8+/t20-,23-,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146030773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).