methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate

C21H26F2N2O4 — CID 45199324

IUPACmethyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C21H26F2N2O4/c1-29-19(27)5-2-4-18(26)25-11-9-21(14-25)8-3-10-24(20(21)28)13-15-6-7-16(22)17(23)12-15/h6-7,12H,2-5,8-11,13-14H2,1H3
InChIKeyHYYVGDZZGNLQRN-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.65
Rot. Bonds6

About methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate

methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate (PubChem CID 45199324) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
PubChem CID45199324
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Namemethyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C21H26F2N2O4/c1-29-19(27)5-2-4-18(26)25-11-9-21(14-25)8-3-10-24(20(21)28)13-15-6-7-16(22)17(23)12-15/h6-7,12H,2-5,8-11,13-14H2,1H3
InChIKeyHYYVGDZZGNLQRN-UHFFFAOYSA-N
XLogP2.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate (CID 45199324) is methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1.
What is the InChIKey of methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The InChIKey is HYYVGDZZGNLQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c1-29-19(27)5-2-4-18(26)25-11-9-21(14-25)8-3-10-24(20(21)28)13-15-6-7-16(22)17(23)12-15/h6-7,12H,2-5,8-11,13-14H2,1H3.
What are the key properties of methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate has a molecular weight of 408.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate is sourced from PubChem (CID 45199324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).