[(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate

C25H37FN2O5 — CID 44716866

IUPAC[(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2ccc(F)cc2)[C@]1(C)CO
InChIInChI=1S/C25H37FN2O5/c1-4-27-23(32)33-21-11-12-24(2)18(19(30)9-10-20(24)25(21,3)15-29)13-22(31)28-14-16-5-7-17(26)8-6-16/h5-8,18-21,29-30H,4,9-15H2,1-3H3,(H,27,32)(H,28,31)/t18-,19-,20?,21-,24+,25+/m1/s1
InChIKeyRAFTZRPEHIMOCG-AVDXYJSXSA-N
MW464.58 g/mol
LogP3.13
Rot. Bonds7

About [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate

[(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate (PubChem CID 44716866) has the molecular formula C25H37FN2O5 and a molecular weight of 464.58 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
PubChem CID44716866
Molecular FormulaC25H37FN2O5
Molecular Weight464.58 g/mol
Exact Mass464.27
IUPAC Name[(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2ccc(F)cc2)[C@]1(C)CO
InChIInChI=1S/C25H37FN2O5/c1-4-27-23(32)33-21-11-12-24(2)18(19(30)9-10-20(24)25(21,3)15-29)13-22(31)28-14-16-5-7-17(26)8-6-16/h5-8,18-21,29-30H,4,9-15H2,1-3H3,(H,27,32)(H,28,31)/t18-,19-,20?,21-,24+,25+/m1/s1
InChIKeyRAFTZRPEHIMOCG-AVDXYJSXSA-N
XLogP3.13
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The IUPAC name of [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate (CID 44716866) is [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate.
What is the SMILES notation for [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The canonical SMILES for [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate is CCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2ccc(F)cc2)[C@]1(C)CO.
What is the InChIKey of [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
The InChIKey is RAFTZRPEHIMOCG-AVDXYJSXSA-N. The full InChI is InChI=1S/C25H37FN2O5/c1-4-27-23(32)33-21-11-12-24(2)18(19(30)9-10-20(24)25(21,3)15-29)13-22(31)28-14-16-5-7-17(26)8-6-16/h5-8,18-21,29-30H,4,9-15H2,1-3H3,(H,27,32)(H,28,31)/t18-,19-,20?,21-,24+,25+/m1/s1.
What are the key properties of [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate?
[(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate has a molecular weight of 464.58 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,6R)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate is sourced from PubChem (CID 44716866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).