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

C25H32FN5O — CID 110148347

IUPAC(2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-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](Cc3cccc(F)c3)N2Cc2ccnc(N3CCCC3)n2)N1
InChIInChI=1S/C25H32FN5O/c26-19-7-5-6-18(14-19)15-21-16-22-23(8-1-2-9-24(32)29-22)31(21)17-20-10-11-27-25(28-20)30-12-3-4-13-30/h5-7,10-11,14,21-23H,1-4,8-9,12-13,15-17H2,(H,29,32)/t21-,22+,23-/m1/s1
InChIKeyZYKVKDNXWFDCIV-XPWALMASSA-N
MW437.56 g/mol
LogP3.46
Rot. Bonds5

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

(2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110148347) has the molecular formula C25H32FN5O and a molecular weight of 437.56 g/mol. Its IUPAC name is (2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)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)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110148347
Molecular FormulaC25H32FN5O
Molecular Weight437.56 g/mol
Exact Mass437.26
IUPAC Name(2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-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](Cc3cccc(F)c3)N2Cc2ccnc(N3CCCC3)n2)N1
InChIInChI=1S/C25H32FN5O/c26-19-7-5-6-18(14-19)15-21-16-22-23(8-1-2-9-24(32)29-22)31(21)17-20-10-11-27-25(28-20)30-12-3-4-13-30/h5-7,10-11,14,21-23H,1-4,8-9,12-13,15-17H2,(H,29,32)/t21-,22+,23-/m1/s1
InChIKeyZYKVKDNXWFDCIV-XPWALMASSA-N
XLogP3.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)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)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)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)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110148347) is (2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)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)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)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)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-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](Cc3cccc(F)c3)N2Cc2ccnc(N3CCCC3)n2)N1.
What is the InChIKey of (2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is ZYKVKDNXWFDCIV-XPWALMASSA-N. The full InChI is InChI=1S/C25H32FN5O/c26-19-7-5-6-18(14-19)15-21-16-22-23(8-1-2-9-24(32)29-22)31(21)17-20-10-11-27-25(28-20)30-12-3-4-13-30/h5-7,10-11,14,21-23H,1-4,8-9,12-13,15-17H2,(H,29,32)/t21-,22+,23-/m1/s1.
What are the key properties of (2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 437.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,9aR)-2-[(3-fluorophenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110148347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).