[(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

C23H27FN2O2 — CID 92599599

IUPAC[(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
SMILESCOc1cccc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NCCCCC[C@H]32)c1
InChIInChI=1S/C23H27FN2O2/c1-28-19-10-6-8-17(14-19)23(27)26-15-20(16-7-5-9-18(24)13-16)22-21(26)11-3-2-4-12-25-22/h5-10,13-14,20-22,25H,2-4,11-12,15H2,1H3/t20-,21+,22-/m0/s1
InChIKeyXVLDBZDJPGVSMJ-BDTNDASRSA-N
MW382.48 g/mol
LogP3.97
Rot. Bonds3

About [(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

[(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 (PubChem CID 92599599) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92599599
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name[(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
SMILESCOc1cccc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NCCCCC[C@H]32)c1
InChIInChI=1S/C23H27FN2O2/c1-28-19-10-6-8-17(14-19)23(27)26-15-20(16-7-5-9-18(24)13-16)22-21(26)11-3-2-4-12-25-22/h5-10,13-14,20-22,25H,2-4,11-12,15H2,1H3/t20-,21+,22-/m0/s1
InChIKeyXVLDBZDJPGVSMJ-BDTNDASRSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone
CID 110137634
[(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
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
[(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
(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
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
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549390
2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone
CID 92568940
(3-methoxyphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62273189
(3-methoxyphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256589
2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 110241873
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-methyl-3-(2-methylimidazol-1-yl)propan-1-one
CID 110241869

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NCCCCC[C@H]32)c1.
What is the InChIKey of [(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?
The InChIKey is XVLDBZDJPGVSMJ-BDTNDASRSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-28-19-10-6-8-17(14-19)23(27)26-15-20(16-7-5-9-18(24)13-16)22-21(26)11-3-2-4-12-25-22/h5-10,13-14,20-22,25H,2-4,11-12,15H2,1H3/t20-,21+,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 382.48 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 92599599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).