3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide

C25H30FNO4 — CID 70680151

IUPAC3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
SMILESC[C@]1(CCC(=O)NCc2cccc(F)c2)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C25H30FNO4/c1-24(11-10-22(31)27-14-15-4-3-5-16(26)12-15)20(29)8-6-17-18-7-9-21(30)25(18,2)13-19(28)23(17)24/h3-5,12,17-18,23H,6-11,13-14H2,1-2H3,(H,27,31)/t17-,18-,23+,24-,25-/m0/s1
InChIKeyMMIIRJHBXXGYLS-DUENCVSESA-N
MW427.52 g/mol
LogP3.78
Rot. Bonds5

About 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide

3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide (PubChem CID 70680151) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
PubChem CID70680151
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
SMILESC[C@]1(CCC(=O)NCc2cccc(F)c2)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C25H30FNO4/c1-24(11-10-22(31)27-14-15-4-3-5-16(26)12-15)20(29)8-6-17-18-7-9-21(30)25(18,2)13-19(28)23(17)24/h3-5,12,17-18,23H,6-11,13-14H2,1-2H3,(H,27,31)/t17-,18-,23+,24-,25-/m0/s1
InChIKeyMMIIRJHBXXGYLS-DUENCVSESA-N
XLogP3.78
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide with MolForge

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Related Compounds

3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide;3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide;3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-(2-methylpropyl)propanamide;3-[3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoylamino]propanoic acid;tris(carbon dioxide);methane
CID 159657027
3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(2S)-2-methylbutyl]propanamide
CID 118406643
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
N-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)propanamide
CID 47031214
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CID 47171959
4-amino-N-[(3-fluorophenyl)methyl]butanamide;hydrochloride
CID 119279529
N-[(3-fluorophenyl)methyl]-3-phenylsulfanylpropanamide
CID 53279525
N-[(3-fluorophenyl)methyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815571
2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide
CID 46447833
3-(3-aminophenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 43309221
3-(3-fluoroanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 109019541
2-amino-N-[(3-fluorophenyl)methyl]-1-methylcyclopentane-1-carboxamide
CID 82763607

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide (CID 70680151) is 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide is C[C@]1(CCC(=O)NCc2cccc(F)c2)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The InChIKey is MMIIRJHBXXGYLS-DUENCVSESA-N. The full InChI is InChI=1S/C25H30FNO4/c1-24(11-10-22(31)27-14-15-4-3-5-16(26)12-15)20(29)8-6-17-18-7-9-21(30)25(18,2)13-19(28)23(17)24/h3-5,12,17-18,23H,6-11,13-14H2,1-2H3,(H,27,31)/t17-,18-,23+,24-,25-/m0/s1.
What are the key properties of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide?
3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide has a molecular weight of 427.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(3-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 70680151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).