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

C32H34Cl2FN3O3 — CID 123329775

IUPACN-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide
SMILESCCC(C(CC(=O)NCc1ccccc1)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C32H34Cl2FN3O3/c1-3-28(38-15-13-32(14-16-38)25-18-23(35)10-12-29(25)37(2)31(40)41-32)24(22-9-11-26(33)27(34)17-22)19-30(39)36-20-21-7-5-4-6-8-21/h4-12,17-18,24,28H,3,13-16,19-20H2,1-2H3,(H,36,39)
InChIKeyDKOHGRWXWBQSDR-UHFFFAOYSA-N
MW598.55 g/mol
LogP7.28
Rot. Bonds8

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

N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide (PubChem CID 123329775) has the molecular formula C32H34Cl2FN3O3 and a molecular weight of 598.55 g/mol. Its IUPAC name is N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide.

Molecular Properties

Compound NameN-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide
PubChem CID123329775
Molecular FormulaC32H34Cl2FN3O3
Molecular Weight598.55 g/mol
Exact Mass597.20
IUPAC NameN-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide
SMILESCCC(C(CC(=O)NCc1ccccc1)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C32H34Cl2FN3O3/c1-3-28(38-15-13-32(14-16-38)25-18-23(35)10-12-29(25)37(2)31(40)41-32)24(22-9-11-26(33)27(34)17-22)19-30(39)36-20-21-7-5-4-6-8-21/h4-12,17-18,24,28H,3,13-16,19-20H2,1-2H3,(H,36,39)
InChIKeyDKOHGRWXWBQSDR-UHFFFAOYSA-N
XLogP7.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 59763415
2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 25176469
N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide
CID 91317392
2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide
CID 172712392
N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide
CID 25174533
2-(3,4-dichlorophenyl)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 154325556
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide
CID 59763450
2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 25175524
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
2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 59763445
N-benzyl-2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034102
N-benzyl-2-[(3S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055943

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide?
The IUPAC name of N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide (CID 123329775) is N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide.
What is the SMILES notation for N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide?
The canonical SMILES for N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide is CCC(C(CC(=O)NCc1ccccc1)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12.
What is the InChIKey of N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide?
The InChIKey is DKOHGRWXWBQSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O3/c1-3-28(38-15-13-32(14-16-38)25-18-23(35)10-12-29(25)37(2)31(40)41-32)24(22-9-11-26(33)27(34)17-22)19-30(39)36-20-21-7-5-4-6-8-21/h4-12,17-18,24,28H,3,13-16,19-20H2,1-2H3,(H,36,39).
What are the key properties of N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide?
N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide has a molecular weight of 598.55 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide is sourced from PubChem (CID 123329775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).