N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide

C31H34F3N3O5S — CID 175624780

About N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide

N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide (PubChem CID 175624780) has the molecular formula C31H34F3N3O5S and a molecular weight of 617.69 g/mol. Its IUPAC name is N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide
• PubChem CID: 175624780
• Molecular Formula: C31H34F3N3O5S
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.22
• IUPAC Name: N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)NC1=C2C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)CC2=NCCC1Cc1ccccc1
• InChI: InChI=1S/C31H34F3N3O5S/c1-43(40,41)19-26(38)36-28-22(16-20-6-3-2-4-7-20)11-14-35-25-18-30(37-29(39)27(25)28)13-10-21-17-23(8-9-24(21)30)42-15-5-12-31(32,33)34/h2-4,6-9,17,22H,5,10-16,18-19H2,1H3,(H,36,38)(H,37,39)/t22?,30-/m0/s1
• InChIKey: VWLBWWPHZPACIP-YBJSGSKQSA-N
• XLogP: 4.19
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide (CID 175624780) is N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NC1=C2C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)CC2=NCCC1Cc1ccccc1.

What is the InChIKey of N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide?

The InChIKey is VWLBWWPHZPACIP-YBJSGSKQSA-N. The full InChI is InChI=1S/C31H34F3N3O5S/c1-43(40,41)19-26(38)36-28-22(16-20-6-3-2-4-7-20)11-14-35-25-18-30(37-29(39)27(25)28)13-10-21-17-23(8-9-24(21)30)42-15-5-12-31(32,33)34/h2-4,6-9,17,22H,5,10-16,18-19H2,1H3,(H,36,38)(H,37,39)/t22?,30-/m0/s1.

What are the key properties of N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide?

N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide has a molecular weight of 617.69 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 175624780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).