4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one

C23H24FN5O3 — CID 167367950

About 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one

4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one (PubChem CID 167367950) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one
• PubChem CID: 167367950
• Molecular Formula: C23H24FN5O3
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.19
• IUPAC Name: 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one
• SMILES: CN(c1cnc(-c2ccc(-c3cc[nH]c(=O)c3)cc2O)cn1)[C@H]1CC2COCC(N2)[C@H]1F
• InChI: InChI=1S/C23H24FN5O3/c1-29(19-8-15-11-32-12-18(28-15)23(19)24)21-10-26-17(9-27-21)16-3-2-13(6-20(16)30)14-4-5-25-22(31)7-14/h2-7,9-10,15,18-19,23,28,30H,8,11-12H2,1H3,(H,25,31)/t15?,18?,19-,23+/m0/s1
• InChIKey: DUKWHVMRUZQFEJ-ZLONPNKRSA-N
• XLogP: 2.11
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one?

The IUPAC name of 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one (CID 167367950) is 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one?

The canonical SMILES for 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one is CN(c1cnc(-c2ccc(-c3cc[nH]c(=O)c3)cc2O)cn1)[C@H]1CC2COCC(N2)[C@H]1F.

What is the InChIKey of 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one?

The InChIKey is DUKWHVMRUZQFEJ-ZLONPNKRSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-29(19-8-15-11-32-12-18(28-15)23(19)24)21-10-26-17(9-27-21)16-3-2-13(6-20(16)30)14-4-5-25-22(31)7-14/h2-7,9-10,15,18-19,23,28,30H,8,11-12H2,1H3,(H,25,31)/t15?,18?,19-,23+/m0/s1.

What are the key properties of 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one?

4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one has a molecular weight of 437.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167367950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).