[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone

C27H33FN2O2 — CID 110148569

IUPAC[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESO=C(N1C[C@@H](c2ccccc2)[C@@H]2NCCCCC[C@@H]21)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C27H33FN2O2/c28-22-11-7-10-21(18-22)27(13-16-32-17-14-27)26(31)30-19-23(20-8-3-1-4-9-20)25-24(30)12-5-2-6-15-29-25/h1,3-4,7-11,18,23-25,29H,2,5-6,12-17,19H2/t23-,24-,25-/m0/s1
InChIKeyMSMSZRBKOHGUMJ-SDHOMARFSA-N
MW436.57 g/mol
LogP4.40
Rot. Bonds3

About [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone

[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone (PubChem CID 110148569) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
PubChem CID110148569
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESO=C(N1C[C@@H](c2ccccc2)[C@@H]2NCCCCC[C@@H]21)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C27H33FN2O2/c28-22-11-7-10-21(18-22)27(13-16-32-17-14-27)26(31)30-19-23(20-8-3-1-4-9-20)25-24(30)12-5-2-6-15-29-25/h1,3-4,7-11,18,23-25,29H,2,5-6,12-17,19H2/t23-,24-,25-/m0/s1
InChIKeyMSMSZRBKOHGUMJ-SDHOMARFSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-cyclohexylmethanone
CID 92568921
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 92568923
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone
CID 126797777
(4S)-4-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 92607786
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 92601541
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 92562782
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-(3-methoxyphenyl)methanone
CID 92599599
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The IUPAC name of [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone (CID 110148569) is [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The canonical SMILES for [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone is O=C(N1C[C@@H](c2ccccc2)[C@@H]2NCCCCC[C@@H]21)C1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The InChIKey is MSMSZRBKOHGUMJ-SDHOMARFSA-N. The full InChI is InChI=1S/C27H33FN2O2/c28-22-11-7-10-21(18-22)27(13-16-32-17-14-27)26(31)30-19-23(20-8-3-1-4-9-20)25-24(30)12-5-2-6-15-29-25/h1,3-4,7-11,18,23-25,29H,2,5-6,12-17,19H2/t23-,24-,25-/m0/s1.
What are the key properties of [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone has a molecular weight of 436.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 110148569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).