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

C32H34Cl2FN3O3 — CID 91317392

IUPACN-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide
SMILESCCC(CCC(C(=O)NCc1ccccc1)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)Nc1ccc(F)cc12
InChIInChI=1S/C32H34Cl2FN3O3/c1-2-24(38-16-14-32(15-17-38)26-19-23(35)9-13-29(26)37-31(40)41-32)10-11-25(22-8-12-27(33)28(34)18-22)30(39)36-20-21-6-4-3-5-7-21/h3-9,12-13,18-19,24-25H,2,10-11,14-17,20H2,1H3,(H,36,39)(H,37,40)
InChIKeySIDPVWCAVCSNHU-UHFFFAOYSA-N
MW598.55 g/mol
LogP7.64
Rot. Bonds9

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

N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide (PubChem CID 91317392) has the molecular formula C32H34Cl2FN3O3 and a molecular weight of 598.55 g/mol. Its IUPAC name is N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide.

Molecular Properties

Compound NameN-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide
PubChem CID91317392
Molecular FormulaC32H34Cl2FN3O3
Molecular Weight598.55 g/mol
Exact Mass597.20
IUPAC NameN-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide
SMILESCCC(CCC(C(=O)NCc1ccccc1)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)Nc1ccc(F)cc12
InChIInChI=1S/C32H34Cl2FN3O3/c1-2-24(38-16-14-32(15-17-38)26-19-23(35)9-13-29(26)37-31(40)41-32)10-11-25(22-8-12-27(33)28(34)18-22)30(39)36-20-21-6-4-3-5-7-21/h3-9,12-13,18-19,24-25H,2,10-11,14-17,20H2,1H3,(H,36,39)(H,37,40)
InChIKeySIDPVWCAVCSNHU-UHFFFAOYSA-N
XLogP7.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide?
The IUPAC name of N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide (CID 91317392) is N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide.
What is the SMILES notation for N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide?
The canonical SMILES for N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide is CCC(CCC(C(=O)NCc1ccccc1)c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)Nc1ccc(F)cc12.
What is the InChIKey of N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide?
The InChIKey is SIDPVWCAVCSNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O3/c1-2-24(38-16-14-32(15-17-38)26-19-23(35)9-13-29(26)37-31(40)41-32)10-11-25(22-8-12-27(33)28(34)18-22)30(39)36-20-21-6-4-3-5-7-21/h3-9,12-13,18-19,24-25H,2,10-11,14-17,20H2,1H3,(H,36,39)(H,37,40).
What are the key properties of N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide?
N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide has a molecular weight of 598.55 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide is sourced from PubChem (CID 91317392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).