methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate

C23H21F3N4O7 — CID 75598417

IUPACmethyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(O)C(=O)Nc2ccc3c(c2)CN=C3N)C1=O
InChIInChI=1S/C23H21F3N4O7/c1-35-22(34)15-9-13(37-23(24,25)26)3-5-16(15)30-6-7-36-18(21(30)33)17(31)20(32)29-12-2-4-14-11(8-12)10-28-19(14)27/h2-5,8-9,17-18,31H,6-7,10H2,1H3,(H2,27,28)(H,29,32)
InChIKeySWFCPBNUCACSRY-UHFFFAOYSA-N
MW522.44 g/mol
LogP1.32
Rot. Bonds6

About methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate

methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate (PubChem CID 75598417) has the molecular formula C23H21F3N4O7 and a molecular weight of 522.44 g/mol. Its IUPAC name is methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
PubChem CID75598417
Molecular FormulaC23H21F3N4O7
Molecular Weight522.44 g/mol
Exact Mass522.14
IUPAC Namemethyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(O)C(=O)Nc2ccc3c(c2)CN=C3N)C1=O
InChIInChI=1S/C23H21F3N4O7/c1-35-22(34)15-9-13(37-23(24,25)26)3-5-16(15)30-6-7-36-18(21(30)33)17(31)20(32)29-12-2-4-14-11(8-12)10-28-19(14)27/h2-5,8-9,17-18,31H,6-7,10H2,1H3,(H2,27,28)(H,29,32)
InChIKeySWFCPBNUCACSRY-UHFFFAOYSA-N
XLogP1.32
TPSA152.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

methyl 2-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate;hydrochloride
CID 67221487
methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 77243541
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 50995758
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[2-(difluoromethoxy)-5-fluorophenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 67032624
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-(3,4-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58182070
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[2-(2-oxopiperidin-1-yl)phenyl]morpholin-2-yl]acetamide
CID 58290285
N-(1-amino-3H-isoindol-5-yl)-2-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 76717115
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-5-yl)morpholin-2-yl]acetamide
CID 58290572
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-4-(1-methyl-2-oxoquinolin-7-yl)-3-oxomorpholin-2-yl]acetamide
CID 58290388
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)morpholin-2-yl]acetamide
CID 58181541
2-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
CID 50997352
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-4-[3-[(3S)-3-methoxypyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]acetamide
CID 50997176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate (CID 75598417) is methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(O)C(=O)Nc2ccc3c(c2)CN=C3N)C1=O.
What is the InChIKey of methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The InChIKey is SWFCPBNUCACSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O7/c1-35-22(34)15-9-13(37-23(24,25)26)3-5-16(15)30-6-7-36-18(21(30)33)17(31)20(32)29-12-2-4-14-11(8-12)10-28-19(14)27/h2-5,8-9,17-18,31H,6-7,10H2,1H3,(H2,27,28)(H,29,32).
What are the key properties of methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate has a molecular weight of 522.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 75598417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).