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

C29H30FN3O3 — CID 59706689

IUPACethyl 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
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3cc[nH]c(=O)c3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C29H30FN3O3/c1-2-36-29(35)33-24-9-10-25-21(16-24)14-19-12-13-31-28(34)27(19)26(25)11-8-23-7-6-20(17-32-23)18-4-3-5-22(30)15-18/h3-8,11-13,15,17,21,24-26H,2,9-10,14,16H2,1H3,(H,31,34)(H,33,35)/b11-8+/t21-,24-,25-,26+/m1/s1
InChIKeyWCQKJLWKEPGEDG-YOWZKMCFSA-N
MW487.58 g/mol
LogP5.46
Rot. Bonds5

About 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

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 (PubChem CID 59706689) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID59706689
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Nameethyl 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
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3cc[nH]c(=O)c3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C29H30FN3O3/c1-2-36-29(35)33-24-9-10-25-21(16-24)14-19-12-13-31-28(34)27(19)26(25)11-8-23-7-6-20(17-32-23)18-4-3-5-22(30)15-18/h3-8,11-13,15,17,21,24-26H,2,9-10,14,16H2,1H3,(H,31,34)(H,33,35)/b11-8+/t21-,24-,25-,26+/m1/s1
InChIKeyWCQKJLWKEPGEDG-YOWZKMCFSA-N
XLogP5.46
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3cc[nH]c(=O)c3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of 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?
The InChIKey is WCQKJLWKEPGEDG-YOWZKMCFSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-2-36-29(35)33-24-9-10-25-21(16-24)14-19-12-13-31-28(34)27(19)26(25)11-8-23-7-6-20(17-32-23)18-4-3-5-22(30)15-18/h3-8,11-13,15,17,21,24-26H,2,9-10,14,16H2,1H3,(H,31,34)(H,33,35)/b11-8+/t21-,24-,25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.58 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59706689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).