[(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

C23H31F2NO3 — CID 110153648

IUPAC[(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
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)C3CCC(F)(F)CC3)[C@@H]1CCC[C@H](O)[C@@H]2O
InChIInChI=1S/C23H31F2NO3/c1-22-14-17(15-6-3-2-4-7-15)26(19(22)9-5-8-18(27)20(22)28)21(29)16-10-12-23(24,25)13-11-16/h2-4,6-7,16-20,27-28H,5,8-14H2,1H3/t17-,18+,19-,20+,22-/m1/s1
InChIKeyZONNFRVGLYFNCF-BFUACXKISA-N
MW407.50 g/mol
LogP4.07
Rot. Bonds2

About [(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

[(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 (PubChem CID 110153648) has the molecular formula C23H31F2NO3 and a molecular weight of 407.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110153648
Molecular FormulaC23H31F2NO3
Molecular Weight407.50 g/mol
Exact Mass407.23
IUPAC Name[(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
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)C3CCC(F)(F)CC3)[C@@H]1CCC[C@H](O)[C@@H]2O
InChIInChI=1S/C23H31F2NO3/c1-22-14-17(15-6-3-2-4-7-15)26(19(22)9-5-8-18(27)20(22)28)21(29)16-10-12-23(24,25)13-11-16/h2-4,6-7,16-20,27-28H,5,8-14H2,1H3/t17-,18+,19-,20+,22-/m1/s1
InChIKeyZONNFRVGLYFNCF-BFUACXKISA-N
XLogP4.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(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 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,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
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
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-(oxan-4-yl)ethanone
CID 110153677
[(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
[(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
1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110137313
[(2S,6R)-2-methyl-6-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 96535829
tert-butyl (2S,3aS,4R,8aS)-2-(2-bromophenyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
CID 84819102
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
(4,4-difluorocyclohexyl)-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 124880408

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@]12C[C@H](c3ccccc3)N(C(=O)C3CCC(F)(F)CC3)[C@@H]1CCC[C@H](O)[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is ZONNFRVGLYFNCF-BFUACXKISA-N. The full InChI is InChI=1S/C23H31F2NO3/c1-22-14-17(15-6-3-2-4-7-15)26(19(22)9-5-8-18(27)20(22)28)21(29)16-10-12-23(24,25)13-11-16/h2-4,6-7,16-20,27-28H,5,8-14H2,1H3/t17-,18+,19-,20+,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 407.50 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110153648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).