[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone

C20H27FN2O — CID 92609187

IUPAC[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone
SMILESCN1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)C1CC1
InChIInChI=1S/C20H27FN2O/c1-22-13-17(15-6-5-7-16(21)12-15)19-18(22)8-3-2-4-11-23(19)20(24)14-9-10-14/h5-7,12,14,17-19H,2-4,8-11,13H2,1H3/t17-,18+,19-/m0/s1
InChIKeyNMEDAYODZYVFBG-OTWHNJEPSA-N
MW330.45 g/mol
LogP3.40
Rot. Bonds2

About [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone

[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone (PubChem CID 92609187) has the molecular formula C20H27FN2O and a molecular weight of 330.45 g/mol. Its IUPAC name is [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone
PubChem CID92609187
Molecular FormulaC20H27FN2O
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone
SMILESCN1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)C1CC1
InChIInChI=1S/C20H27FN2O/c1-22-13-17(15-6-5-7-16(21)12-15)19-18(22)8-3-2-4-11-23(19)20(24)14-9-10-14/h5-7,12,14,17-19H,2-4,8-11,13H2,1H3/t17-,18+,19-/m0/s1
InChIKeyNMEDAYODZYVFBG-OTWHNJEPSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone?
The IUPAC name of [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone (CID 92609187) is [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone is CN1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)C1CC1.
What is the InChIKey of [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone?
The InChIKey is NMEDAYODZYVFBG-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H27FN2O/c1-22-13-17(15-6-5-7-16(21)12-15)19-18(22)8-3-2-4-11-23(19)20(24)14-9-10-14/h5-7,12,14,17-19H,2-4,8-11,13H2,1H3/t17-,18+,19-/m0/s1.
What are the key properties of [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone?
[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone has a molecular weight of 330.45 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 92609187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).