(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C21H22FN3O2 — CID 110137591

IUPAC(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@H]2[C@@H](C[C@@H](c3ccccc3F)N2C(=O)c2ccccn2)N1
InChIInChI=1S/C21H22FN3O2/c22-15-8-2-1-7-14(15)19-13-17-18(10-3-4-11-20(26)24-17)25(19)21(27)16-9-5-6-12-23-16/h1-2,5-9,12,17-19H,3-4,10-11,13H2,(H,24,26)/t17-,18+,19+/m1/s1
InChIKeyHYLYDGMKXZJOGT-QYZOEREBSA-N
MW367.42 g/mol
LogP3.24
Rot. Bonds2

About (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137591) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137591
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@H]2[C@@H](C[C@@H](c3ccccc3F)N2C(=O)c2ccccn2)N1
InChIInChI=1S/C21H22FN3O2/c22-15-8-2-1-7-14(15)19-13-17-18(10-3-4-11-20(26)24-17)25(19)21(27)16-9-5-6-12-23-16/h1-2,5-9,12,17-19H,3-4,10-11,13H2,(H,24,26)/t17-,18+,19+/m1/s1
InChIKeyHYLYDGMKXZJOGT-QYZOEREBSA-N
XLogP3.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137591) is (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is O=C1CCCC[C@H]2[C@@H](C[C@@H](c3ccccc3F)N2C(=O)c2ccccn2)N1.
What is the InChIKey of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is HYLYDGMKXZJOGT-QYZOEREBSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-15-8-2-1-7-14(15)19-13-17-18(10-3-4-11-20(26)24-17)25(19)21(27)16-9-5-6-12-23-16/h1-2,5-9,12,17-19H,3-4,10-11,13H2,(H,24,26)/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 367.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).