1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

C28H35F2N5O2 — CID 155464635

About 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 155464635) has the molecular formula C28H35F2N5O2 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
• PubChem CID: 155464635
• Molecular Formula: C28H35F2N5O2
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
• SMILES: O=C1N(Cc2ccc(N3C4CCC3CC(F)(F)C4)nc2)CCN1C[C@H](O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C28H35F2N5O2/c29-28(30)13-23-6-7-24(14-28)35(23)26-8-5-20(15-31-26)16-33-11-12-34(27(33)37)19-25(36)18-32-10-9-21-3-1-2-4-22(21)17-32/h1-5,8,15,23-25,36H,6-7,9-14,16-19H2/t23?,24?,25-/m1/s1
• InChIKey: UVOREDQGCCMTKD-DDJHWDJXSA-N
• XLogP: 3.50
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The IUPAC name of 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 155464635) is 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

What is the SMILES notation for 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The canonical SMILES for 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is O=C1N(Cc2ccc(N3C4CCC3CC(F)(F)C4)nc2)CCN1C[C@H](O)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The InChIKey is UVOREDQGCCMTKD-DDJHWDJXSA-N. The full InChI is InChI=1S/C28H35F2N5O2/c29-28(30)13-23-6-7-24(14-28)35(23)26-8-5-20(15-31-26)16-33-11-12-34(27(33)37)19-25(36)18-32-10-9-21-3-1-2-4-22(21)17-32/h1-5,8,15,23-25,36H,6-7,9-14,16-19H2/t23?,24?,25-/m1/s1.

What are the key properties of 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 511.62 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 155464635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).