N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide

C31H31Cl3FN3O3 — CID 91503840

About N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide

N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide (PubChem CID 91503840) has the molecular formula C31H31Cl3FN3O3 and a molecular weight of 618.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide
• PubChem CID: 91503840
• Molecular Formula: C31H31Cl3FN3O3
• Molecular Weight: 618.96 g/mol
• Exact Mass: 617.14
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide
• SMILES: CC(CCC(C(=O)NCc1ccccc1Cl)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)Nc1ccc(F)cc12
• InChI: InChI=1S/C31H31Cl3FN3O3/c1-19(38-14-12-31(13-15-38)24-17-22(35)8-11-28(24)37-30(40)41-31)6-9-23(20-7-10-26(33)27(34)16-20)29(39)36-18-21-4-2-3-5-25(21)32/h2-5,7-8,10-11,16-17,19,23H,6,9,12-15,18H2,1H3,(H,36,39)(H,37,40)
• InChIKey: PLRAMXZVDPWQST-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.96
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide (CID 91503840) is N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide is CC(CCC(C(=O)NCc1ccccc1Cl)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)Nc1ccc(F)cc12.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide?

The InChIKey is PLRAMXZVDPWQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3FN3O3/c1-19(38-14-12-31(13-15-38)24-17-22(35)8-11-28(24)37-30(40)41-31)6-9-23(20-7-10-26(33)27(34)16-20)29(39)36-18-21-4-2-3-5-25(21)32/h2-5,7-8,10-11,16-17,19,23H,6,9,12-15,18H2,1H3,(H,36,39)(H,37,40).

What are the key properties of N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide?

N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide has a molecular weight of 618.96 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide is sourced from PubChem (CID 91503840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).