8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

C21H27F2N3O — CID 72851747

About 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72851747) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• PubChem CID: 72851747
• Molecular Formula: C21H27F2N3O
• Molecular Weight: 375.46 g/mol
• Exact Mass: 375.21
• IUPAC Name: 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• SMILES: O=C1CC2(CCN(CC3[C@H]4CNC[C@@H]34)CC2)CN1Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C21H27F2N3O/c22-15-5-14(6-16(23)7-15)11-26-13-21(8-20(26)27)1-3-25(4-2-21)12-19-17-9-24-10-18(17)19/h5-7,17-19,24H,1-4,8-13H2/t17-,18+,19?
• InChIKey: WORILPBIFYKKDT-DFNIBXOVSA-N
• XLogP: 2.24
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.46
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?

The IUPAC name of 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 72851747) is 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one.

What is the SMILES notation for 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?

The canonical SMILES for 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one is O=C1CC2(CCN(CC3[C@H]4CNC[C@@H]34)CC2)CN1Cc1cc(F)cc(F)c1.

What is the InChIKey of 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?

The InChIKey is WORILPBIFYKKDT-DFNIBXOVSA-N. The full InChI is InChI=1S/C21H27F2N3O/c22-15-5-14(6-16(23)7-15)11-26-13-21(8-20(26)27)1-3-25(4-2-21)12-19-17-9-24-10-18(17)19/h5-7,17-19,24H,1-4,8-13H2/t17-,18+,19?.

What are the key properties of 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?

8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 375.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72851747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).