1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone

C24H28FNO3 — CID 110153452

IUPAC1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)Cc3ccccc3F)[C@@H]1CCC[C@H](O)[C@@H]2O
InChIInChI=1S/C24H28FNO3/c1-24-15-19(16-8-3-2-4-9-16)26(21(24)13-7-12-20(27)23(24)29)22(28)14-17-10-5-6-11-18(17)25/h2-6,8-11,19-21,23,27,29H,7,12-15H2,1H3/t19-,20+,21-,23+,24-/m1/s1
InChIKeyOJSHNZFPFKIOQJ-PEKPJSAASA-N
MW397.49 g/mol
LogP3.62
Rot. Bonds3

About 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone

1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 110153452) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID110153452
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)Cc3ccccc3F)[C@@H]1CCC[C@H](O)[C@@H]2O
InChIInChI=1S/C24H28FNO3/c1-24-15-19(16-8-3-2-4-9-16)26(21(24)13-7-12-20(27)23(24)29)22(28)14-17-10-5-6-11-18(17)25/h2-6,8-11,19-21,23,27,29H,7,12-15H2,1H3/t19-,20+,21-,23+,24-/m1/s1
InChIKeyOJSHNZFPFKIOQJ-PEKPJSAASA-N
XLogP3.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone with MolForge

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Related Compounds

1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 110153592
1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
CID 110153679
[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 110153648
[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 110153513
[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 155984242
[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 155900636
2-(2-fluorophenyl)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]ethanone
CID 38169510
1-[2-(2-fluorophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269480
1-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
CID 110137340
2-(2-fluorophenyl)-1-(5-hydroxy-2,2-dimethylpiperidin-1-yl)ethanone
CID 115269420
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone
CID 63762253
1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110671110

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone (CID 110153452) is 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone is C[C@@]12C[C@H](c3ccccc3)N(C(=O)Cc3ccccc3F)[C@@H]1CCC[C@H](O)[C@@H]2O.
What is the InChIKey of 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is OJSHNZFPFKIOQJ-PEKPJSAASA-N. The full InChI is InChI=1S/C24H28FNO3/c1-24-15-19(16-8-3-2-4-9-16)26(21(24)13-7-12-20(27)23(24)29)22(28)14-17-10-5-6-11-18(17)25/h2-6,8-11,19-21,23,27,29H,7,12-15H2,1H3/t19-,20+,21-,23+,24-/m1/s1.
What are the key properties of 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone?
1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 397.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 110153452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).