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

C22H26FN3O — CID 110136071

IUPAC(3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1cccc(CN2C[C@@H](c3cccc(F)c3)[C@@H]3NC(=O)CCCC[C@H]32)n1
InChIInChI=1S/C22H26FN3O/c1-15-6-4-9-18(24-15)13-26-14-19(16-7-5-8-17(23)12-16)22-20(26)10-2-3-11-21(27)25-22/h4-9,12,19-20,22H,2-3,10-11,13-14H2,1H3,(H,25,27)/t19-,20+,22-/m0/s1
InChIKeyRWNPNKYGNLOFIR-VWPQPMDRSA-N
MW367.47 g/mol
LogP3.56
Rot. Bonds3

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

(3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110136071) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110136071
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name(3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1cccc(CN2C[C@@H](c3cccc(F)c3)[C@@H]3NC(=O)CCCC[C@H]32)n1
InChIInChI=1S/C22H26FN3O/c1-15-6-4-9-18(24-15)13-26-14-19(16-7-5-8-17(23)12-16)22-20(26)10-2-3-11-21(27)25-22/h4-9,12,19-20,22H,2-3,10-11,13-14H2,1H3,(H,25,27)/t19-,20+,22-/m0/s1
InChIKeyRWNPNKYGNLOFIR-VWPQPMDRSA-N
XLogP3.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-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 (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110136071) is (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is Cc1cccc(CN2C[C@@H](c3cccc(F)c3)[C@@H]3NC(=O)CCCC[C@H]32)n1.
What is the InChIKey of (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is RWNPNKYGNLOFIR-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-15-6-4-9-18(24-15)13-26-14-19(16-7-5-8-17(23)12-16)22-20(26)10-2-3-11-21(27)25-22/h4-9,12,19-20,22H,2-3,10-11,13-14H2,1H3,(H,25,27)/t19-,20+,22-/m0/s1.
What are the key properties of (3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 367.47 g/mol, XLogP of 3.56, 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)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).