2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide

C26H30FN3O16 — CID 166797543

IUPAC2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(O)(N1C(=O)c2cccc(OC(O)(O)c3ccc(C(O)(O)N4CCOCC4)cc3F)c2C1(O)O)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C26H30FN3O16/c1-28-20(33)22(36,26(43,44)21(34,35)12-31)30-19(32)14-3-2-4-17(18(14)24(30,39)40)46-25(41,42)15-6-5-13(11-16(15)27)23(37,38)29-7-9-45-10-8-29/h2-6,11-12,34-44H,7-10H2,1H3,(H,28,33)
InChIKeyRHZCEHHKLREWNS-UHFFFAOYSA-N
MW659.53 g/mol
LogP-6.03
Rot. Bonds10

About 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide

2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide (PubChem CID 166797543) has the molecular formula C26H30FN3O16 and a molecular weight of 659.53 g/mol. Its IUPAC name is 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
PubChem CID166797543
Molecular FormulaC26H30FN3O16
Molecular Weight659.53 g/mol
Exact Mass659.16
IUPAC Name2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(O)(N1C(=O)c2cccc(OC(O)(O)c3ccc(C(O)(O)N4CCOCC4)cc3F)c2C1(O)O)C(O)(O)C(O)(O)C=O
InChIInChI=1S/C26H30FN3O16/c1-28-20(33)22(36,26(43,44)21(34,35)12-31)30-19(32)14-3-2-4-17(18(14)24(30,39)40)46-25(41,42)15-6-5-13(11-16(15)27)23(37,38)29-7-9-45-10-8-29/h2-6,11-12,34-44H,7-10H2,1H3,(H,28,33)
InChIKeyRHZCEHHKLREWNS-UHFFFAOYSA-N
XLogP-6.03
TPSA310.71 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.53
LogP ≤ 5-6.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide
CID 142374517
3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane
CID 145070482
2-[1,1-dihydroxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methylhex-5-enamide
CID 145070587
3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid
CID 135292819
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
N,2-dimethyl-2-morpholin-4-ylpropanamide
CID 59526666
(2-fluorophenyl) N-morpholin-4-ylcarbamate
CID 69134552
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-[2-(4-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-3H-pyridin-4-one
CID 161219072
2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one
CID 142322653
2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid
CID 142322623
3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 142374451

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide (CID 166797543) is 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(O)(N1C(=O)c2cccc(OC(O)(O)c3ccc(C(O)(O)N4CCOCC4)cc3F)c2C1(O)O)C(O)(O)C(O)(O)C=O.
What is the InChIKey of 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?
The InChIKey is RHZCEHHKLREWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O16/c1-28-20(33)22(36,26(43,44)21(34,35)12-31)30-19(32)14-3-2-4-17(18(14)24(30,39)40)46-25(41,42)15-6-5-13(11-16(15)27)23(37,38)29-7-9-45-10-8-29/h2-6,11-12,34-44H,7-10H2,1H3,(H,28,33).
What are the key properties of 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide?
2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide has a molecular weight of 659.53 g/mol, XLogP of -6.03, 10 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2,3,3,4,4-pentahydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166797543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).