(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C29H38F2N2O2 — CID 110072175

About (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110072175) has the molecular formula C29H38F2N2O2 and a molecular weight of 484.63 g/mol. Its IUPAC name is (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 110072175
• Molecular Formula: C29H38F2N2O2
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.29
• IUPAC Name: (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cc(F)cc(F)c3)CC2)C(=O)N1
• InChI: InChI=1S/C29H38F2N2O2/c1-21(2)15-26-20-35-27-9-4-3-7-23(27)8-5-6-10-29(28(34)32-26)11-13-33(14-12-29)19-22-16-24(30)18-25(31)17-22/h3-4,7,9,16-18,21,26H,5-6,8,10-15,19-20H2,1-2H3,(H,32,34)/t26-/m0/s1
• InChIKey: MVBJIBYINMXRIX-SANMLTNESA-N
• XLogP: 5.88
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110072175) is (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cc(F)cc(F)c3)CC2)C(=O)N1.

What is the InChIKey of (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is MVBJIBYINMXRIX-SANMLTNESA-N. The full InChI is InChI=1S/C29H38F2N2O2/c1-21(2)15-26-20-35-27-9-4-3-7-23(27)8-5-6-10-29(28(34)32-26)11-13-33(14-12-29)19-22-16-24(30)18-25(31)17-22/h3-4,7,9,16-18,21,26H,5-6,8,10-15,19-20H2,1-2H3,(H,32,34)/t26-/m0/s1.

What are the key properties of (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 484.63 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110072175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).