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

C19H20FN3O2S — CID 110137606

IUPAC(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-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)c2cscn2)N1
InChIInChI=1S/C19H20FN3O2S/c20-13-6-2-1-5-12(13)17-9-14-16(7-3-4-8-18(24)22-14)23(17)19(25)15-10-26-11-21-15/h1-2,5-6,10-11,14,16-17H,3-4,7-9H2,(H,22,24)/t14-,16+,17+/m1/s1
InChIKeyFXJNKXGVZBEVSC-PVAVHDDUSA-N
MW373.45 g/mol
LogP3.30
Rot. Bonds2

About (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-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-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137606) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-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-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137606
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-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)c2cscn2)N1
InChIInChI=1S/C19H20FN3O2S/c20-13-6-2-1-5-12(13)17-9-14-16(7-3-4-8-18(24)22-14)23(17)19(25)15-10-26-11-21-15/h1-2,5-6,10-11,14,16-17H,3-4,7-9H2,(H,22,24)/t14-,16+,17+/m1/s1
InChIKeyFXJNKXGVZBEVSC-PVAVHDDUSA-N
XLogP3.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-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-(1,3-thiazole-4-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-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137606) is (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-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-(1,3-thiazole-4-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-(1,3-thiazole-4-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)c2cscn2)N1.
What is the InChIKey of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is FXJNKXGVZBEVSC-PVAVHDDUSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c20-13-6-2-1-5-12(13)17-9-14-16(7-3-4-8-18(24)22-14)23(17)19(25)15-10-26-11-21-15/h1-2,5-6,10-11,14,16-17H,3-4,7-9H2,(H,22,24)/t14-,16+,17+/m1/s1.
What are the key properties of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-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-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 373.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).