methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C26H30FN3O6 — CID 67334455

IUPACmethyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)c(F)c3)cccc2C1=O
InChIInChI=1S/C26H30FN3O6/c1-34-24(31)8-7-22(25(28)32)30-15-20-19(26(30)33)3-2-4-23(20)36-16-17-5-6-18(21(27)13-17)14-29-9-11-35-12-10-29/h2-6,13,22H,7-12,14-16H2,1H3,(H2,28,32)
InChIKeyKJAISKOIOBHEJJ-UHFFFAOYSA-N
MW499.54 g/mol
LogP2.00
Rot. Bonds10

About methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67334455) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67334455
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Namemethyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)c(F)c3)cccc2C1=O
InChIInChI=1S/C26H30FN3O6/c1-34-24(31)8-7-22(25(28)32)30-15-20-19(26(30)33)3-2-4-23(20)36-16-17-5-6-18(21(27)13-17)14-29-9-11-35-12-10-29/h2-6,13,22H,7-12,14-16H2,1H3,(H2,28,32)
InChIKeyKJAISKOIOBHEJJ-UHFFFAOYSA-N
XLogP2.00
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67334455) is methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)c(F)c3)cccc2C1=O.
What is the InChIKey of methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is KJAISKOIOBHEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-34-24(31)8-7-22(25(28)32)30-15-20-19(26(30)33)3-2-4-23(20)36-16-17-5-6-18(21(27)13-17)14-29-9-11-35-12-10-29/h2-6,13,22H,7-12,14-16H2,1H3,(H2,28,32).
What are the key properties of methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 499.54 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[7-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67334455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).