4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide

C31H33F2N3O3 — CID 59763412

IUPAC4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide
SMILESCN(CCc1ccccc1)C(=O)C(CCN1CCC2(CC1)OC(=O)Nc1ccc(F)cc12)c1ccc(F)cc1
InChIInChI=1S/C31H33F2N3O3/c1-35(17-13-22-5-3-2-4-6-22)29(37)26(23-7-9-24(32)10-8-23)14-18-36-19-15-31(16-20-36)27-21-25(33)11-12-28(27)34-30(38)39-31/h2-12,21,26H,13-20H2,1H3,(H,34,38)
InChIKeySBMKLENQOKBEPD-UHFFFAOYSA-N
MW533.62 g/mol
LogP5.69
Rot. Bonds8

About 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide

4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide (PubChem CID 59763412) has the molecular formula C31H33F2N3O3 and a molecular weight of 533.62 g/mol. Its IUPAC name is 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide
PubChem CID59763412
Molecular FormulaC31H33F2N3O3
Molecular Weight533.62 g/mol
Exact Mass533.25
IUPAC Name4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide
SMILESCN(CCc1ccccc1)C(=O)C(CCN1CCC2(CC1)OC(=O)Nc1ccc(F)cc12)c1ccc(F)cc1
InChIInChI=1S/C31H33F2N3O3/c1-35(17-13-22-5-3-2-4-6-22)29(37)26(23-7-9-24(32)10-8-23)14-18-36-19-15-31(16-20-36)27-21-25(33)11-12-28(27)34-30(38)39-31/h2-12,21,26H,13-20H2,1H3,(H,34,38)
InChIKeySBMKLENQOKBEPD-UHFFFAOYSA-N
XLogP5.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide (CID 59763412) is 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide is CN(CCc1ccccc1)C(=O)C(CCN1CCC2(CC1)OC(=O)Nc1ccc(F)cc12)c1ccc(F)cc1.
What is the InChIKey of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide?
The InChIKey is SBMKLENQOKBEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O3/c1-35(17-13-22-5-3-2-4-6-22)29(37)26(23-7-9-24(32)10-8-23)14-18-36-19-15-31(16-20-36)27-21-25(33)11-12-28(27)34-30(38)39-31/h2-12,21,26H,13-20H2,1H3,(H,34,38).
What are the key properties of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide?
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide has a molecular weight of 533.62 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 59763412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).