[(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone

C20H21F2N3O — CID 133133747

IUPAC[(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(F)ccc1F)C2
InChIInChI=1S/C20H21F2N3O/c21-17-4-6-19(22)16(8-17)12-24-10-14-3-5-18(24)13-25(11-14)20(26)15-2-1-7-23-9-15/h1-2,4,6-9,14,18H,3,5,10-13H2/t14-,18-/m0/s1
InChIKeyCUXRFHZCXBBYLO-KSSFIOAISA-N
MW357.40 g/mol
LogP3.10
Rot. Bonds3

About [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone

[(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone (PubChem CID 133133747) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone
PubChem CID133133747
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name[(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(F)ccc1F)C2
InChIInChI=1S/C20H21F2N3O/c21-17-4-6-19(22)16(8-17)12-24-10-14-3-5-18(24)13-25(11-14)20(26)15-2-1-7-23-9-15/h1-2,4,6-9,14,18H,3,5,10-13H2/t14-,18-/m0/s1
InChIKeyCUXRFHZCXBBYLO-KSSFIOAISA-N
XLogP3.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone (CID 133133747) is [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(F)ccc1F)C2.
What is the InChIKey of [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone?
The InChIKey is CUXRFHZCXBBYLO-KSSFIOAISA-N. The full InChI is InChI=1S/C20H21F2N3O/c21-17-4-6-19(22)16(8-17)12-24-10-14-3-5-18(24)13-25(11-14)20(26)15-2-1-7-23-9-15/h1-2,4,6-9,14,18H,3,5,10-13H2/t14-,18-/m0/s1.
What are the key properties of [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone?
[(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone has a molecular weight of 357.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 133133747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).