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

C23H23Cl2FN2O4 — CID 59763404

IUPACmethyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate
SMILESCOC(=O)C(CCN1CCC2(CC1)OC(=O)Nc1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2FN2O4/c1-31-21(29)16(14-2-4-18(24)19(25)12-14)6-9-28-10-7-23(8-11-28)17-13-15(26)3-5-20(17)27-22(30)32-23/h2-5,12-13,16H,6-11H2,1H3,(H,27,30)
InChIKeyMJYVKGNRMOQWOU-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.33
Rot. Bonds5

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

methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate (PubChem CID 59763404) has the molecular formula C23H23Cl2FN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate
PubChem CID59763404
Molecular FormulaC23H23Cl2FN2O4
Molecular Weight481.35 g/mol
Exact Mass480.10
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate
SMILESCOC(=O)C(CCN1CCC2(CC1)OC(=O)Nc1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2FN2O4/c1-31-21(29)16(14-2-4-18(24)19(25)12-14)6-9-28-10-7-23(8-11-28)17-13-15(26)3-5-20(17)27-22(30)32-23/h2-5,12-13,16H,6-11H2,1H3,(H,27,30)
InChIKeyMJYVKGNRMOQWOU-UHFFFAOYSA-N
XLogP5.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate (CID 59763404) is methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate is COC(=O)C(CCN1CCC2(CC1)OC(=O)Nc1ccc(F)cc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate?
The InChIKey is MJYVKGNRMOQWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O4/c1-31-21(29)16(14-2-4-18(24)19(25)12-14)6-9-28-10-7-23(8-11-28)17-13-15(26)3-5-20(17)27-22(30)32-23/h2-5,12-13,16H,6-11H2,1H3,(H,27,30).
What are the key properties of methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate?
methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate has a molecular weight of 481.35 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate is sourced from PubChem (CID 59763404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).