2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide

C52H61F2N7O20 — CID 145070006

IUPAC2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(N1Cc2c(NCc3c(O)c(CN4CCOCC4)c(O)c(O)c3F)cccc2C1=O)C(O)(O)C(O)(O)C=O.CNC(=O)C(O)(CCC=O)N1Cc2c(OCc3c(O)c(CN4CCOCC4)c(O)c(O)c3F)cccc2C1=O
InChIInChI=1S/C26H31FN4O11.C26H30FN3O9/c1-28-23(36)22(26(40,41)25(38,39)12-32)31-11-15-13(24(31)37)3-2-4-17(15)29-9-14-18(27)21(35)20(34)16(19(14)33)10-30-5-7-42-8-6-30;1-28-25(36)26(37,6-3-9-31)30-13-16-15(24(30)35)4-2-5-19(16)39-14-18-20(27)23(34)22(33)17(21(18)32)12-29-7-10-38-11-8-29/h2-4,12,22,29,33-35,38-41H,5-11H2,1H3,(H,28,36);2,4-5,9,32-34,37H,3,6-8,10-14H2,1H3,(H,28,36)
InChIKeyBKCJTUHRVWDTMQ-UHFFFAOYSA-N
MW1142.08 g/mol
LogP-1.26
Rot. Bonds20

About 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide

2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide (PubChem CID 145070006) has the molecular formula C52H61F2N7O20 and a molecular weight of 1142.08 g/mol. Its IUPAC name is 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
PubChem CID145070006
Molecular FormulaC52H61F2N7O20
Molecular Weight1142.08 g/mol
Exact Mass1141.39
IUPAC Name2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(N1Cc2c(NCc3c(O)c(CN4CCOCC4)c(O)c(O)c3F)cccc2C1=O)C(O)(O)C(O)(O)C=O.CNC(=O)C(O)(CCC=O)N1Cc2c(OCc3c(O)c(CN4CCOCC4)c(O)c(O)c3F)cccc2C1=O
InChIInChI=1S/C26H31FN4O11.C26H30FN3O9/c1-28-23(36)22(26(40,41)25(38,39)12-32)31-11-15-13(24(31)37)3-2-4-17(15)29-9-14-18(27)21(35)20(34)16(19(14)33)10-30-5-7-42-8-6-30;1-28-25(36)26(37,6-3-9-31)30-13-16-15(24(30)35)4-2-5-19(16)39-14-18-20(27)23(34)22(33)17(21(18)32)12-29-7-10-38-11-8-29/h2-4,12,22,29,33-35,38-41H,5-11H2,1H3,(H,28,36);2,4-5,9,32-34,37H,3,6-8,10-14H2,1H3,(H,28,36)
InChIKeyBKCJTUHRVWDTMQ-UHFFFAOYSA-N
XLogP-1.26
TPSA401.69 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.08
LogP ≤ 5-1.26
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

3,3,4,4-tetrahydroxy-N-methyl-5-oxo-2-[3-oxo-7-[[2,3,5-trihydroxy-4-(morpholin-4-ylmethyl)-6-phosphanylphenyl]methylamino]-1H-isoindol-2-yl]pentanamide
CID 142374590
3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 135292752
2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
CID 145070314
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 130389182
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070633
2-hydroxy-N-methyl-2-[7-[[4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 135292863
2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
CID 145070197
2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070939
[4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 166797580
4-[7-[[dihydroxy-[2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-(methylamino)hex-5-enal
CID 145069988
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
2-[7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389143

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide (CID 145070006) is 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(N1Cc2c(NCc3c(O)c(CN4CCOCC4)c(O)c(O)c3F)cccc2C1=O)C(O)(O)C(O)(O)C=O.CNC(=O)C(O)(CCC=O)N1Cc2c(OCc3c(O)c(CN4CCOCC4)c(O)c(O)c3F)cccc2C1=O.
What is the InChIKey of 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide?
The InChIKey is BKCJTUHRVWDTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O11.C26H30FN3O9/c1-28-23(36)22(26(40,41)25(38,39)12-32)31-11-15-13(24(31)37)3-2-4-17(15)29-9-14-18(27)21(35)20(34)16(19(14)33)10-30-5-7-42-8-6-30;1-28-25(36)26(37,6-3-9-31)30-13-16-15(24(30)35)4-2-5-19(16)39-14-18-20(27)23(34)22(33)17(21(18)32)12-29-7-10-38-11-8-29/h2-4,12,22,29,33-35,38-41H,5-11H2,1H3,(H,28,36);2,4-5,9,32-34,37H,3,6-8,10-14H2,1H3,(H,28,36).
What are the key properties of 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide?
2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide has a molecular weight of 1142.08 g/mol, XLogP of -1.26, 20 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide;2-[7-[[2-fluoro-3,4,6-trihydroxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).