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

C25H31FN2O3 — CID 110136462

IUPAC(2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOc1cccc(CN2[C@H](Cc3cccc(F)c3)C[C@@H]3NC(=O)CCCC[C@H]32)c1OC
InChIInChI=1S/C25H31FN2O3/c1-30-23-11-6-8-18(25(23)31-2)16-28-20(14-17-7-5-9-19(26)13-17)15-21-22(28)10-3-4-12-24(29)27-21/h5-9,11,13,20-22H,3-4,10,12,14-16H2,1-2H3,(H,27,29)/t20-,21+,22-/m1/s1
InChIKeyKKXYNGQWZHHNFA-BHIFYINESA-N
MW426.53 g/mol
LogP4.09
Rot. Bonds6

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

(2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110136462) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110136462
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOc1cccc(CN2[C@H](Cc3cccc(F)c3)C[C@@H]3NC(=O)CCCC[C@H]32)c1OC
InChIInChI=1S/C25H31FN2O3/c1-30-23-11-6-8-18(25(23)31-2)16-28-20(14-17-7-5-9-19(26)13-17)15-21-22(28)10-3-4-12-24(29)27-21/h5-9,11,13,20-22H,3-4,10,12,14-16H2,1-2H3,(H,27,29)/t20-,21+,22-/m1/s1
InChIKeyKKXYNGQWZHHNFA-BHIFYINESA-N
XLogP4.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)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 (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110136462) is (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is COc1cccc(CN2[C@H](Cc3cccc(F)c3)C[C@@H]3NC(=O)CCCC[C@H]32)c1OC.
What is the InChIKey of (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is KKXYNGQWZHHNFA-BHIFYINESA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-30-23-11-6-8-18(25(23)31-2)16-28-20(14-17-7-5-9-19(26)13-17)15-21-22(28)10-3-4-12-24(29)27-21/h5-9,11,13,20-22H,3-4,10,12,14-16H2,1-2H3,(H,27,29)/t20-,21+,22-/m1/s1.
What are the key properties of (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 426.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).